3-[2-(cyclohex-1-en-1-yl)acetyl]-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: 364749
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1=CCCCC1)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C27H33N3O5/c1-34-21-10-6-9-20(15-21)18-28-27(33)26-22-11-12-29(24(31)16-19-7-4-3-5-8-19)13-14-30(22)25(32)17-23(26)35-2/h6-7,9-10,15,17H,3-5,8,11-14,16,18H2,1-2H3,(H,28,33)
• InChIKey: ZCVUPBIKAALYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(cyclohex-1-en-1-yl)acetyl]-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-[2-(cyclohex-1-en-1-yl)acetyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1-cyclohexen-1-ylacetyl)-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: 14.904217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2487023
• LogD (pH = 7.4): 1.2487036
• Log P: 1.2487036
• 摩尔折射率: 136.2639 cm^3
• 极化性: 51.097336 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5