1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 582868
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H27N3O2/c1-12-8-9-13(2)22-20(12)17(14(3)23-22)11-19(26)25-10-6-7-18(25)21-15(4)24-27-16(21)5/h8-9,18,23H,6-7,10-11H2,1-5H3
• InChIKey: IZDPUTLSGXDQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4620438
• LogD (pH = 7.4): 3.4620838
• Log P: 3.4620843
• 摩尔折射率: 108.3068 cm^3
• 极化性: 41.446877 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.9
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3