N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 714916
• 分子式: C13H17N3O3S2
• 平均质量: 327.42238
• 单一同位素质量: 327.07113342
• SMILES: S1(=O)(=O)CC(NC(=O)c2sc(nc2)CN2CCCC2)C=C1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H17N3O3S2/c17-13(15-10-3-6-21(18,19)9-10)11-7-14-12(20-11)8-16-4-1-2-5-16/h3,6-7,10H,1-2,4-5,8-9H2,(H,15,17)
• InChIKey: OOZAMALJGMRWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.569232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7954999
• LogD (pH = 7.4): -0.6468651
• Log P: -0.6445966
• 摩尔折射率: 80.8974 cm^3
• 极化性: 31.640574 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.59
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4