1-(4-chloro-2-methylbenzoyl)-4-cyclopentyl-1,4-diazepane

• ChemBase编号: 579447
• 分子式: C18H25ClN2O
• 平均质量: 320.8569
• 单一同位素质量: 320.16554111
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H25ClN2O/c1-14-13-15(19)7-8-17(14)18(22)21-10-4-9-20(11-12-21)16-5-2-3-6-16/h7-8,13,16H,2-6,9-12H2,1H3
• InChIKey: XJUQXAWHGCLCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methylbenzoyl)-4-cyclopentyl-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-2-methylbenzoyl)-4-cyclopentyl-1,4-diazepane
• 别名: 1-(4-chloro-2-methylbenzoyl)-4-cyclopentyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5254159
• LogD (pH = 7.4): 2.1780562
• Log P: 3.6504855
• 摩尔折射率: 92.1045 cm^3
• 极化性: 35.275055 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.49
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2