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

• ChemBase编号: 743940
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-25-14-17(16-10-5-6-11-18(16)25)22(27)26-13-7-12-19(26)21-23-20(24-28-21)15-8-3-2-4-9-15/h2-6,8-11,14,19H,7,12-13H2,1H3
• InChIKey: FPSOHIMJFUBOGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.19462
• LogD (pH = 7.4): 4.19462
• Log P: 4.19462
• 摩尔折射率: 118.1661 cm^3
• 极化性: 41.75421 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.33
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3