N-[(1S,2R)-1-carbamoyl-2-hydroxypropyl]-N'-(2,4-dimethylphenyl)propanediamide

• ChemBase编号: 679714
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: [C@@H](NC(=O)CC(=O)Nc1c(cc(cc1)C)C)(C(=O)N)[C@H](O)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C15H21N3O4/c1-8-4-5-11(9(2)6-8)17-12(20)7-13(21)18-14(10(3)19)15(16)22/h4-6,10,14,19H,7H2,1-3H3,(H2,16,22)(H,17,20)(H,18,21)/t10-,14+/m1/s1
• InChIKey: MTBIIFOERMCDJS-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-1-carbamoyl-2-hydroxypropyl]-N'-(2,4-dimethylphenyl)propanediamide
• IUPAC传统名: N-[(1S,2R)-1-carbamoyl-2-hydroxypropyl]-N'-(2,4-dimethylphenyl)propanediamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-N'-(2,4-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.150002
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.15623076
• LogD (pH = 7.4): 0.15622394
• Log P: 0.15623085
• 摩尔折射率: 82.4296 cm^3
• 极化性: 31.042446 Å^3
• 极化表面积: 121.52 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: 4
• 质子供体: 4
• Log P: -0.61
• LOG S: -2.23
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 6