5-{1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 788038
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: N1(C(c2sc(C(=O)NC)cc2)CCC1)C(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O2S/c1-21-20(26)17-9-8-16(27-17)15-7-4-12-24(15)19(25)11-10-18-22-13-5-2-3-6-14(13)23-18/h2-3,5-6,8-9,15H,4,7,10-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: MNQFPAFJGMZXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.820119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9238211
• LogD (pH = 7.4): 2.1535141
• Log P: 2.1575158
• 摩尔折射率: 104.391 cm^3
• 极化性: 40.949673 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.06
• LOG S: -2.89
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5