4-[(2-chlorophenyl)methyl]-1-cyclohexanecarbonyl-1,4-diazepan-5-one

• ChemBase编号: 416323
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1(C(=O)CCN(C(=O)C2CCCCC2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(C1CCCCC1)N1CCC(=O)N(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O2/c20-17-9-5-4-8-16(17)14-22-13-12-21(11-10-18(22)23)19(24)15-6-2-1-3-7-15/h4-5,8-9,15H,1-3,6-7,10-14H2
• InChIKey: DELSQROLTIQLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-cyclohexanecarbonyl-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-cyclohexanecarbonyl-1,4-diazepan-5-one
• 别名: 4-(2-chlorobenzyl)-1-(cyclohexylcarbonyl)-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): 3.0429637
• LogD (pH = 7.4): 3.0429645
• Log P: 3.0429645
• 摩尔折射率: 95.3095 cm^3
• 极化性: 37.10077 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: 3.5
• LOG S: -2.57
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3