3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 381988
• Molecular Formular: C26H30N4O6
• Molecular Mass: 494.5396
• Monoisotopic Mass: 494.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(onc1C)C)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C26H30N4O6/c1-16-20(17(2)36-28-16)13-23(31)29-9-8-21-25(22(35-4)14-24(32)30(21)11-10-29)26(33)27-15-18-6-5-7-19(12-18)34-3/h5-7,12,14H,8-11,13,15H2,1-4H3,(H,27,33)
• InChIKey: SCYLCVBWQDIRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-methoxy-N-(3-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6393175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.11805218
• LogD (pH = 7.4): -0.118004546
• Log P: -0.11800391
• Molar Refractivity: 135.5417 cm^3
• Polarizability: 50.177208 Å^3
• Polar Surface Area: 114.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.08
• LOG S: -4.64
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 5