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

• ChemBase编号: 406533
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CC1CCCCC1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C26H35N3O5/c1-18(21-10-7-15-34-21)27(2)26(32)25-20-11-12-28(23(30)16-19-8-5-4-6-9-19)13-14-29(20)24(31)17-22(25)33-3/h7,10,15,17-19H,4-6,8-9,11-14,16H2,1-3H3
• InChIKey: CXCOQWALRFFJIF-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-N-methyl-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-N-methyl-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-N-methyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5124491
• LogD (pH = 7.4): 1.512452
• Log P: 1.5124521
• 摩尔折射率: 130.6571 cm^3
• 极化性: 49.388134 Å^3
• 极化表面积: 83.3 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: 0
• Log P: 2.4
• LOG S: -4.15
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 5