5-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 713481
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: C1(C(=O)N2C(c3sc(C(=O)NC)cc3)CCC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCCC1c1ccc(s1)C(=O)NC
• InChI: InChI=1S/C21H24N2O3S/c1-22-19(24)18-10-9-17(27-18)16-4-3-13-23(16)20(25)21(11-12-21)14-5-7-15(26-2)8-6-14/h5-10,16H,3-4,11-13H2,1-2H3,(H,22,24)
• InChIKey: GXLJKTVHRNTKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-(1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-pyrrolidinyl)-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.843263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0386817
• LogD (pH = 7.4): 3.0386817
• Log P: 3.0386817
• 摩尔折射率: 105.1906 cm^3
• 极化性: 40.280514 Å^3
• 极化表面积: 58.64 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: 3.54
• LOG S: -5.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5