N'-(4-methylphenyl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}propanediamide

• ChemBase编号: 709470
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(scc1CCNC(=O)CC(=O)Nc1ccc(cc1)C)C(C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H23N3O2S/c1-12(2)18-21-15(11-24-18)8-9-19-16(22)10-17(23)20-14-6-4-13(3)5-7-14/h4-7,11-12H,8-10H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: TZUPGOUGQYRUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(4-methylphenyl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}propanediamide
• IUPAC传统名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.215429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.100492
• LogD (pH = 7.4): 3.1016612
• Log P: 3.101677
• 摩尔折射率: 96.6655 cm^3
• 极化性: 36.528233 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.58
• LOG S: -3.92
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7