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

• ChemBase编号: 371456
• 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(c(cc1)OC)C)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C28H33N3O5/c1-19-15-20(9-10-23(19)34-2)18-30-12-11-22-27(25(36-4)16-26(32)31(22)14-13-30)28(33)29-17-21-7-5-6-8-24(21)35-3/h5-10,15-16H,11-14,17-18H2,1-4H3,(H,29,33)
• InChIKey: CCCQEKNGLHIEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-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: 9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-3-(4-methoxy-3-methylbenzyl)-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: 15.007283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3458446
• LogD (pH = 7.4): 1.9224008
• Log P: 2.2055082
• 摩尔折射率: 141.4824 cm^3
• 极化性: 53.356 Å^3
• 极化表面积: 80.34 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: 3.62
• LOG S: -4.57
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5