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

• ChemBase编号: 825639
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c3ccn(c3ccc2)C)CCC1
• Canonical SMILES: O=C(c1cccc2c1ccn2C)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-25-14-12-16-17(9-5-10-18(16)25)22(27)26-13-6-11-19(26)21-23-20(24-28-21)15-7-3-2-4-8-15/h2-5,7-10,12,14,19H,6,11,13H2,1H3
• InChIKey: FTJFHAPQNLLEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]indole
• 别名: 1-methyl-4-{[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: 41.751644 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