N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 367719
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: c12nc(cn1CCS2)CNC(=O)c1sc2c(c1)CC(CC2)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H19N3OS2/c1-10-2-3-13-11(6-10)7-14(22-13)15(20)17-8-12-9-19-4-5-21-16(19)18-12/h7,9-10H,2-6,8H2,1H3,(H,17,20)
• InChIKey: BOXVUQFSZNUDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.462771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5825267
• LogD (pH = 7.4): 3.624007
• Log P: 3.6245642
• 摩尔折射率: 91.3002 cm^3
• 极化性: 34.356083 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.23
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3