N'-(3-chloro-2-methylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]propanediamide

• ChemBase编号: 704938
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)CC(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C16H21ClN2O3/c1-11-12(17)5-4-6-13(11)18-14(21)9-15(22)19-16(10-20)7-2-3-8-16/h4-6,20H,2-3,7-10H2,1H3,(H,18,21)(H,19,22)
• InChIKey: XLANEVJLUNRJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]propanediamide
• 别名: N-(3-chloro-2-methylphenyl)-N'-[1-(hydroxymethyl)cyclopentyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.792056
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2257526
• LogD (pH = 7.4): 2.2257512
• Log P: 2.2257528
• 摩尔折射率: 86.4251 cm^3
• 极化性: 32.876247 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.42
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5