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

• ChemBase编号: 350834
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccccc1)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)COc1ccccc1
• InChI: InChI=1S/C27H29N3O6/c1-34-21-10-6-7-19(15-21)17-28-27(33)26-22-11-12-29(13-14-30(22)24(31)16-23(26)35-2)25(32)18-36-20-8-4-3-5-9-20/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,28,33)
• InChIKey: AXJDNLZCMRKQPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.813847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8690822
• LogD (pH = 7.4): 0.8690829
• Log P: 0.8690829
• 摩尔折射率: 135.5987 cm^3
• 极化性: 51.301914 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.23
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6