5-[1-(1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-2-yl]-N-ethyl-N-methylthiophene-2-carboxamide

• ChemBase编号: 730853
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)C(c2sc(C(=O)N(CC)C)cc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C20H22N4O2S/c1-3-23(2)20(26)18-9-8-17(27-18)16-5-4-10-24(16)19(25)13-6-7-14-15(11-13)22-12-21-14/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,21,22)
• InChIKey: ZZYOIVYCBCGPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-2-yl]-N-ethyl-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-2-yl]-N-ethyl-N-methylthiophene-2-carboxamide
• 别名: 5-[1-(1H-benzimidazol-5-ylcarbonyl)-2-pyrrolidinyl]-N-ethyl-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.744419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3538897
• LogD (pH = 7.4): 2.446281
• Log P: 2.4476552
• 摩尔折射率: 105.9585 cm^3
• 极化性: 40.737667 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.94
• LOG S: -3.64
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4