N-(2,4-dimethylphenyl)-3-{[1-(hydroxymethyl)cyclopentyl]amino}propanamide

• ChemBase编号: 416368
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CCNC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NCCC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-5-6-15(14(2)11-13)19-16(21)7-10-18-17(12-20)8-3-4-9-17/h5-6,11,18,20H,3-4,7-10,12H2,1-2H3,(H,19,21)
• InChIKey: FKUIDXQIYYFMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-{[1-(hydroxymethyl)cyclopentyl]amino}propanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-{[1-(hydroxymethyl)cyclopentyl]amino}propanamide
• 别名: N-(2,4-dimethylphenyl)-3-{[1-(hydroxymethyl)cyclopentyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.421462
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6039553
• LogD (pH = 7.4): 0.47675636
• Log P: 2.5716307
• 摩尔折射率: 86.4322 cm^3
• 极化性: 33.044804 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.23
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6