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

• ChemBase编号: 480495
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(cc1)cccc2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H31N3O4/c1-36-26-10-6-5-9-24(26)19-31-30(35)29-25-13-14-32(15-16-33(25)28(34)18-27(29)37-2)20-21-11-12-22-7-3-4-8-23(22)17-21/h3-12,17-18H,13-16,19-20H2,1-2H3,(H,31,35)
• InChIKey: FGVQKIUVWKSLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-3-(2-naphthylmethyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.083027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6137855
• LogD (pH = 7.4): 2.3315852
• Log P: 2.8392348
• 摩尔折射率: 146.4282 cm^3
• 极化性: 56.587677 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.23
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5