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

• ChemBase编号: 639193
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: N1(C(=O)Cn2cnc3c2cccc3)C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N(C)C)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H22N4O2S/c1-22(2)20(26)18-10-9-17(27-18)16-8-5-11-24(16)19(25)12-23-13-21-14-6-3-4-7-15(14)23/h3-4,6-7,9-10,13,16H,5,8,11-12H2,1-2H3
• InChIKey: XCWHQVZFSCSFBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8595406
• LogD (pH = 7.4): 2.1295102
• Log P: 2.1349237
• 摩尔折射率: 104.935 cm^3
• 极化性: 40.949585 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4