3-(cyclohex-3-ene-1-carbonyl)-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: 437555
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC=CCC1)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C26H31N3O5/c1-33-20-10-6-7-18(15-20)17-27-25(31)24-21-11-12-28(26(32)19-8-4-3-5-9-19)13-14-29(21)23(30)16-22(24)34-2/h3-4,6-7,10,15-16,19H,5,8-9,11-14,17H2,1-2H3,(H,27,31)
• InChIKey: AQIMHAYGWYTURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohex-3-ene-1-carbonyl)-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-(cyclohex-3-ene-1-carbonyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3-cyclohexen-1-ylcarbonyl)-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: 14.958133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.103758
• LogD (pH = 7.4): 1.1037599
• Log P: 1.1037599
• 摩尔折射率: 131.9554 cm^3
• 极化性: 49.25969 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.33
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4