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

• ChemBase编号: 852412
• 分子式: C11H13N3OS2
• 平均质量: 267.37042
• 单一同位素质量: 267.05000405
• SMILES: c1(nc(sc1)C)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C11H13N3OS2/c1-3-8-5-17-10(14-8)4-12-11(15)9-6-16-7(2)13-9/h5-6H,3-4H2,1-2H3,(H,12,15)
• InChIKey: SEZIEBYWRBRDMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5034803
• LogD (pH = 7.4): 1.5036067
• Log P: 1.5036083
• 摩尔折射率: 67.6766 cm^3
• 极化性: 25.614624 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.99
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4