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

• ChemBase编号: 474840
• 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)C1(C)CCCCC1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C26H35N3O5/c1-18(20-9-8-16-34-20)27(3)24(31)23-19-10-13-28(25(32)26(2)11-6-5-7-12-26)14-15-29(19)22(30)17-21(23)33-4/h8-9,16-18H,5-7,10-15H2,1-4H3
• InChIKey: UZNBWQSDPMCVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(1-methylcyclohexanecarbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(1-methylcyclohexanecarbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-3-[(1-methylcyclohexyl)carbonyl]-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): 1.8798574
• LogD (pH = 7.4): 1.8798648
• Log P: 1.8798649
• 摩尔折射率: 130.583 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.12
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 4