methyl 2-(cyclopentylamino)-2-(3-methylphenyl)acetate

• ChemBase编号: 599466
• 分子式: C15H21NO2
• 平均质量: 247.33274
• 单一同位素质量: 247.15722892
• SMILES: C(C(=O)OC)(c1cc(ccc1)C)NC1CCCC1
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC1CCCC1
• InChI: InChI=1S/C15H21NO2/c1-11-6-5-7-12(10-11)14(15(17)18-2)16-13-8-3-4-9-13/h5-7,10,13-14,16H,3-4,8-9H2,1-2H3
• InChIKey: HDLHAHKHBWLHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopentylamino)-2-(3-methylphenyl)acetate
• IUPAC传统名: methyl 2-(cyclopentylamino)-2-(3-methylphenyl)acetate
• 别名: methyl (cyclopentylamino)(3-methylphenyl)acetate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3740451
• LogD (pH = 7.4): 3.2024457
• Log P: 3.2355516
• 摩尔折射率: 71.3594 cm^3
• 极化性: 28.385122 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 3.27
• LOG S: -2.79
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5