4-[(2-chlorophenyl)methyl]-1-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 699425
• 分子式: C19H25ClN2O
• 平均质量: 332.8676
• 单一同位素质量: 332.16554111
• SMILES: N1(C(=O)CCN(CC2CC=CCC2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1Cl)CC1CCC=CC1
• InChI: InChI=1S/C19H25ClN2O/c20-18-9-5-4-8-17(18)15-22-13-12-21(11-10-19(22)23)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,16H,3,6-7,10-15H2
• InChIKey: ZYKWRMYMQNBVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(2-chlorobenzyl)-1-(3-cyclohexen-1-ylmethyl)-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): 0.29894912
• LogD (pH = 7.4): 1.9299343
• Log P: 3.4549296
• 摩尔折射率: 96.6977 cm^3
• 极化性: 37.166634 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.5
• LOG S: -2.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4