N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 447447
• 分子式: C16H15N3OS3
• 平均质量: 361.5048
• 单一同位素质量: 361.03772512
• SMILES: c12nc(sc1CCCC2NC(=O)c1nc(sc1)c1sccc1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H15N3OS3/c1-9-17-14-10(4-2-5-12(14)23-9)18-15(20)11-8-22-16(19-11)13-6-3-7-21-13/h3,6-8,10H,2,4-5H2,1H3,(H,18,20)
• InChIKey: HGZDPERKGRHYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.633327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7526593
• LogD (pH = 7.4): 3.7553136
• Log P: 3.7553477
• 摩尔折射率: 102.7955 cm^3
• 极化性: 35.649036 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.53
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3