5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 473160
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H19N3O2S2/c18-15(21)14-8-7-13(23-14)11-5-3-9-20(11)17(22)16-19-10-4-1-2-6-12(10)24-16/h7-8,11H,1-6,9H2,(H2,18,21)
• InChIKey: XTRXBTNDQLVELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.4904585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8521833
• LogD (pH = 7.4): 2.8521845
• Log P: 2.8521843
• 摩尔折射率: 94.1881 cm^3
• 极化性: 35.26513 Å^3
• 极化表面积: 76.29 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: 2.05
• LOG S: -3.58
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3