3-(cyclopentylamino)-N-(2,4-dimethylphenyl)propanamide

• ChemBase编号: 705829
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CCNC1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC1CCCC1
• InChI: InChI=1S/C16H24N2O/c1-12-7-8-15(13(2)11-12)18-16(19)9-10-17-14-5-3-4-6-14/h7-8,11,14,17H,3-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: MGWOLRLWCCLYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopentylamino)-N-(2,4-dimethylphenyl)propanamide
• IUPAC传统名: 3-(cyclopentylamino)-N-(2,4-dimethylphenyl)propanamide
• 别名: 3-(cyclopentylamino)-N-(2,4-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.673502
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.11966555
• LogD (pH = 7.4): 0.83221257
• Log P: 3.337964
• 摩尔折射率: 80.2503 cm^3
• 极化性: 30.59527 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.42
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5