5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 433036
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(sc(C2N(C(=O)COC)CCC2)cc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COCC(=O)N1CCCC1c1ccc(s1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H25N3O3S/c1-22(13-10-15-6-3-4-11-21-15)20(25)18-9-8-17(27-18)16-7-5-12-23(16)19(24)14-26-2/h3-4,6,8-9,11,16H,5,7,10,12-14H2,1-2H3
• InChIKey: ULTVFXGJWCRSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(methoxyacetyl)-2-pyrrolidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 19.754019
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5576056
• LogD (pH = 7.4): 1.600994
• Log P: 1.6015785
• 摩尔折射率: 104.7152 cm^3
• 极化性: 40.143387 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.16
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7