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

• ChemBase编号: 505044
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCC2)cc1)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H31N3O5/c1-34-23-6-4-3-5-21(23)17-29-28(33)27-22-9-11-30(12-13-31(22)26(32)16-25(27)35-2)18-19-7-8-24-20(15-19)10-14-36-24/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,29,33)
• InChIKey: YWLFBOQNWHRCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-N-(2-methoxybenzyl)-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: 14.99569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06001428
• LogD (pH = 7.4): 1.481053
• Log P: 1.7319754
• 摩尔折射率: 139.7508 cm^3
• 极化性: 52.627518 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.39
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5