5-[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-N-(2-methylpropyl)thiophene-2-carboxamide

• ChemBase编号: 463960
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NCC(C)C)cc3)CCC2)c(ncs1)C
• Canonical SMILES: CC(CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1scnc1C)C
• InChI: InChI=1S/C18H23N3O2S2/c1-11(2)9-19-17(22)15-7-6-14(25-15)13-5-4-8-21(13)18(23)16-12(3)20-10-24-16/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,19,22)
• InChIKey: FVLWUELLBHZXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-N-(2-methylpropyl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-N-(2-methylpropyl)thiophene-2-carboxamide
• 别名: N-isobutyl-5-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.948485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7478046
• LogD (pH = 7.4): 2.7478182
• Log P: 2.7478187
• 摩尔折射率: 100.7309 cm^3
• 极化性: 37.88073 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5