3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 342546
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CC1CCCCC1)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C25H33N3O5/c1-17(20-9-6-14-33-20)26-25(31)24-19-10-11-27(22(29)15-18-7-4-3-5-8-18)12-13-28(19)23(30)16-21(24)32-2/h6,9,14,16-18H,3-5,7-8,10-13,15H2,1-2H3,(H,26,31)
• InChIKey: MBJBRLLMGOMUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(cyclohexylacetyl)-N-[1-(2-furyl)ethyl]-9-methoxy-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: 12.915307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2887743
• LogD (pH = 7.4): 1.2887748
• Log P: 1.288776
• 摩尔折射率: 125.7604 cm^3
• 极化性: 47.552917 Å^3
• 极化表面积: 92.09 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: 2.47
• LOG S: -5.21
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5