3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 723620
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C20H26N4O3/c1-5-24(11-17-22-18(27-23-17)8-12(2)3)10-15-14-9-13(4)6-7-16(14)21-19(15)20(25)26/h6-7,9,12,21H,5,8,10-11H2,1-4H3,(H,25,26)
• InChIKey: CGHWPVYHOKKENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2737923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2604828
• LogD (pH = 7.4): 0.61030036
• Log P: 1.2811315
• 摩尔折射率: 105.5673 cm^3
• 极化性: 40.50472 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.92
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 8