N-[(1S)-1-carbamoyl-3-methylbutyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 493571
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)CC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C16H23N3O3/c1-10(2)8-13(16(17)22)19-15(21)9-14(20)18-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H2,17,22)(H,18,20)(H,19,21)/t13-/m0/s1
• InChIKey: ZANJNLXMVIUZJC-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-carbamoyl-3-methylbutyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[(1S)-1-carbamoyl-3-methylbutyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.582905
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5272546
• LogD (pH = 7.4): 1.527252
• Log P: 1.5272546
• 摩尔折射率: 85.0995 cm^3
• 极化性: 32.297794 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.83
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7