6-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 618592
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C2N(C(=O)c3cc4n(ccc4cc3)C)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C19H21N3O2/c1-12-18(13(2)24-20-12)16-5-4-9-22(16)19(23)15-7-6-14-8-10-21(3)17(14)11-15/h6-8,10-11,16H,4-5,9H2,1-3H3
• InChIKey: VCNUJHUVBMKFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 6-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1-methylindole
• 别名: 6-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4791503
• LogD (pH = 7.4): 2.4791903
• Log P: 2.4791908
• 摩尔折射率: 93.92 cm^3
• 极化性: 35.859417 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 1.55
• LOG S: -2.88
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2