4-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 778291
• 分子式: C16H23N3OS2
• 平均质量: 337.50332
• 单一同位素质量: 337.12825437
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C16H23N3OS2/c1-6-7-13-18-10(4)12(21-13)8-17-15(20)14-11(5)19-16(22-14)9(2)3/h9H,6-8H2,1-5H3,(H,17,20)
• InChIKey: IZWUPJRDFZVTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.699319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2507415
• LogD (pH = 7.4): 3.25198
• Log P: 3.251996
• 摩尔折射率: 91.1244 cm^3
• 极化性: 34.607155 Å^3
• 极化表面积: 54.88 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: 3.57
• LOG S: -4.71
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6