2-methyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 594610
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc3nc([nH]c3cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H19N5O2/c1-13-22-16-10-9-15(12-17(16)23-13)21(27)26-11-5-8-18(26)20-24-19(25-28-20)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3,(H,22,23)
• InChIKey: JJZNPBLCIMEFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.198019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0946155
• LogD (pH = 7.4): 3.3692434
• Log P: 3.374322
• 摩尔折射率: 115.5341 cm^3
• 极化性: 40.855553 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.51
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3