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

• ChemBase编号: 455964
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)CC)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C28H33N3O4/c1-4-20-8-10-21(11-9-20)19-30-13-12-24-27(25(35-3)17-26(32)31(24)15-14-30)28(33)29-18-22-6-5-7-23(16-22)34-2/h5-11,16-17H,4,12-15,18-19H2,1-3H3,(H,29,33)
• InChIKey: KHVZMBUPHZCZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylphenyl)methyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(4-ethylphenyl)methyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-ethylbenzyl)-9-methoxy-N-(3-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: 15.060676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7685989
• LogD (pH = 7.4): 2.425229
• Log P: 2.8077483
• 摩尔折射率: 139.6202 cm^3
• 极化性: 52.67569 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.02
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5