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

• ChemBase ID: 329521
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc(c[nH]1)C)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C24H29N5O4/c1-16-13-25-21(27-16)15-28-9-8-18-23(20(33-3)12-22(30)29(18)11-10-28)24(31)26-14-17-6-4-5-7-19(17)32-2/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,25,27)(H,26,31)
• InChIKey: YPONNWCBUDWFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956963
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8398865
• LogD (pH = 7.4): -0.09303353
• Log P: -0.06417525
• Molar Refractivity: 126.8513 cm^3
• Polarizability: 47.67059 Å^3
• Polar Surface Area: 99.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.3
• LOG S: -3.92
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 5