N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 561062
• 分子式: C14H19N3OS2
• 平均质量: 309.45016
• 单一同位素质量: 309.09695424
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H19N3OS2/c1-4-5-12-17-11(8-19-12)14(18)15-7-6-13-16-9(2)10(3)20-13/h8H,4-7H2,1-3H3,(H,15,18)
• InChIKey: OEIGBIPBNCWCKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.829879
• LogD (pH = 7.4): 2.8310359
• Log P: 2.8310506
• 摩尔折射率: 82.0333 cm^3
• 极化性: 31.021715 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: 2.92
• LOG S: -3.95
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6