1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one

• ChemBase编号: 368419
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: C1(C(=O)N2CCC(=O)N(CC2)CC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCN1CCN(CCC1=O)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-2-19-11-12-20(10-7-15(19)21)16(22)17(8-9-17)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3
• InChIKey: KMVLNHFFKIWDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one
• 别名: 1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0314114
• LogD (pH = 7.4): 2.0314116
• Log P: 2.0314116
• 摩尔折射率: 86.2385 cm^3
• 极化性: 33.422253 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.58
• LOG S: -1.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2