3,4,7-trimethyl-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 818165
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: Cc1nonc1C1CCCN1C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C19H22N4O2/c1-10-7-8-11(2)16-15(10)12(3)17(20-16)19(24)23-9-5-6-14(23)18-13(4)21-25-22-18/h7-8,14,20H,5-6,9H2,1-4H3
• InChIKey: KCMOVPCFJWTSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.186037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9741797
• LogD (pH = 7.4): 2.9741797
• Log P: 2.9741797
• 摩尔折射率: 97.3562 cm^3
• 极化性: 36.764874 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.82
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2