2-amino-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}-2-methylpropanamide

• ChemBase编号: 793429
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: C(=O)(NCC(=O)Nc1c(ccc(c1)C)OC)C(N)(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC(=O)C(N)(C)C)C
• InChI: InChI=1S/C14H21N3O3/c1-9-5-6-11(20-4)10(7-9)17-12(18)8-16-13(19)14(2,3)15/h5-7H,8,15H2,1-4H3,(H,16,19)(H,17,18)
• InChIKey: KBHJVAQQRBKHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}-2-methylpropanamide
• IUPAC传统名: 2-amino-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}-2-methylpropanamide
• 别名: 2-methylalanyl-N~1~-(2-methoxy-5-methylphenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.916396
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0879807
• LogD (pH = 7.4): -0.4468059
• Log P: 0.53882337
• 摩尔折射率: 77.7958 cm^3
• 极化性: 29.606289 Å^3
• 极化表面积: 93.45 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: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -1.72
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5