methyl 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 350346
• Molecular Formular: C25H34N4O6
• Molecular Mass: 486.56066
• Monoisotopic Mass: 486.24783483
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(onc1C)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C25H34N4O6/c1-17-19(18(2)35-26-17)15-22(30)28-10-7-20-24(25(32)33-3)21(16-23(31)29(20)12-11-28)34-14-13-27-8-5-4-6-9-27/h16H,4-15H2,1-3H3
• InChIKey: IIZJVOJTOWTHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.961958
• LogD (pH = 7.4): -1.2989085
• Log P: 0.14669883
• Molar Refractivity: 132.6772 cm^3
• Polarizability: 49.484306 Å^3
• Polar Surface Area: 105.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.46
• LOG S: -2.66
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 7