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

• ChemBase编号: 529045
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C21H25N3O2/c1-11-9-12(2)19-16(10-11)13(3)20(22-19)21(25)24-8-6-7-17(24)18-14(4)23-26-15(18)5/h9-10,17,22H,6-8H2,1-5H3
• InChIKey: DDZNVOMDYYEVCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7157397
• LogD (pH = 7.4): 3.7157795
• Log P: 3.71578
• 摩尔折射率: 104.0244 cm^3
• 极化性: 39.396477 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.6
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2