3-[(3-ethoxyphenyl)methyl]-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: 490304
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCC)ccc1)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccccc1OC)OC
• InChI: InChI=1S/C28H33N3O5/c1-4-36-22-10-7-8-20(16-22)19-30-13-12-23-27(25(35-3)17-26(32)31(23)15-14-30)28(33)29-18-21-9-5-6-11-24(21)34-2/h5-11,16-17H,4,12-15,18-19H2,1-3H3,(H,29,33)
• InChIKey: NLNIPYHIRPEAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethoxyphenyl)methyl]-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-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3-ethoxybenzyl)-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: 14.968578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31135994
• LogD (pH = 7.4): 1.8218323
• Log P: 2.048895
• 摩尔折射率: 141.1898 cm^3
• 极化性: 53.43166 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.49
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5