N-methyl-2-({[4-methyl-3-(propan-2-yl)phenyl]carbamoyl}amino)pentanamide

• ChemBase编号: 794027
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(NC(C(=O)NC)CCC)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: CCCC(C(=O)NC)NC(=O)Nc1ccc(c(c1)C(C)C)C
• InChI: InChI=1S/C17H27N3O2/c1-6-7-15(16(21)18-5)20-17(22)19-13-9-8-12(4)14(10-13)11(2)3/h8-11,15H,6-7H2,1-5H3,(H,18,21)(H2,19,20,22)
• InChIKey: YWSBAENHSXUSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({[4-methyl-3-(propan-2-yl)phenyl]carbamoyl}amino)pentanamide
• IUPAC传统名: 2-{[(3-isopropyl-4-methylphenyl)carbamoyl]amino}-N-methylpentanamide
• 别名: N~2~-{[(3-isopropyl-4-methylphenyl)amino]carbonyl}-N~1~-methylnorvalinamide

理论计算性质

JChem

• Acid pKa: 13.8512335
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.2900894
• LogD (pH = 7.4): 3.2900891
• Log P: 3.2900894
• 摩尔折射率: 90.1488 cm^3
• 极化性: 33.96836 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 3.19
• LOG S: -4.15
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6