N-methyl-N'-(2-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanediamide

• ChemBase编号: 405530
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: n1c(scc1CN(C(=O)CC(=O)Nc1c(C)cccc1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O2S/c1-15-8-6-7-11-18(15)23-19(25)12-20(26)24(2)13-17-14-27-21(22-17)16-9-4-3-5-10-16/h3-11,14H,12-13H2,1-2H3,(H,23,25)
• InChIKey: MMRNAAAVTBPKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(2-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanediamide
• IUPAC传统名: N-methyl-N'-(2-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanediamide
• 别名: N-methyl-N'-(2-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.131955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7464159
• LogD (pH = 7.4): 3.7465215
• Log P: 3.7465236
• 摩尔折射率: 118.3223 cm^3
• 极化性: 41.346455 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6