4-chloro-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-methylbenzamide

• ChemBase编号: 412605
• 分子式: C15H20ClNO2
• 平均质量: 281.7778
• 单一同位素质量: 281.11825657
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)NCC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C15H20ClNO2/c1-11-8-12(16)4-5-13(11)14(19)17-9-15(10-18)6-2-3-7-15/h4-5,8,18H,2-3,6-7,9-10H2,1H3,(H,17,19)
• InChIKey: SXXFQMRJGRKRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-methylbenzamide
• IUPAC传统名: 4-chloro-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-methylbenzamide
• 别名: 4-chloro-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.771508
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9319723
• LogD (pH = 7.4): 2.9319725
• Log P: 2.9319725
• 摩尔折射率: 77.1959 cm^3
• 极化性: 29.587345 Å^3
• 极化表面积: 49.33 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: 2
• Log P: 2.94
• LOG S: -3.77
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4