1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 660332
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H24N4O2/c1-11-7-8-12(2)19-18(11)15(13(3)21-19)10-17(25)24-9-5-6-16(24)20-14(4)22-26-23-20/h7-8,16,21H,5-6,9-10H2,1-4H3
• InChIKey: XPUXQPQUKZKTSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.964767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.720484
• LogD (pH = 7.4): 2.720484
• Log P: 2.720484
• 摩尔折射率: 101.6386 cm^3
• 极化性: 38.810143 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 2.75
• LOG S: -4.12
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3