N'-(3-chloro-4-methylphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]propanediamide

• ChemBase编号: 753587
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(CC(=O)Nc1cc(c(cc1)C)Cl)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)CC(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C18H20ClN3O2/c1-11-6-7-14(9-15(11)19)22-17(24)10-16(23)21-13(3)18-12(2)5-4-8-20-18/h4-9,13H,10H2,1-3H3,(H,21,23)(H,22,24)/t13-/m0/s1
• InChIKey: UWJVQNANMMAJDB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-methylphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]propanediamide
• IUPAC传统名: N'-(3-chloro-4-methylphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]propanediamide
• 别名: N-(3-chloro-4-methylphenyl)-N'-[(1S)-1-(3-methylpyridin-2-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.5668335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2598639
• LogD (pH = 7.4): 3.3071988
• Log P: 3.3078423
• 摩尔折射率: 95.2986 cm^3
• 极化性: 36.041386 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.83
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5