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

• ChemBase编号: 405245
• 分子式: C14H17N3OS2
• 平均质量: 307.43428
• 单一同位素质量: 307.08130418
• SMILES: c1(nc(sc1)C)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: Cc1scc(n1)C(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H17N3OS2/c1-8(15-13(18)11-7-19-9(2)16-11)14-17-10-5-3-4-6-12(10)20-14/h7-8H,3-6H2,1-2H3,(H,15,18)
• InChIKey: HUPBHTHQEAYBRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.517367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6987183
• LogD (pH = 7.4): 2.6990716
• Log P: 2.6990762
• 摩尔折射率: 79.9486 cm^3
• 极化性: 30.308462 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: 3.01
• LOG S: -4.01
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3