3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 561555
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)Cc1ccco1
• InChI: InChI=1S/C19H20N2O3/c1-3-8-21(11-14-5-4-9-24-14)12-16-15-10-13(2)6-7-17(15)20-18(16)19(22)23/h3-7,9-10,20H,1,8,11-12H2,2H3,(H,22,23)
• InChIKey: KRTFADQPYCRUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-{[allyl(2-furylmethyl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2637894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8931065
• LogD (pH = 7.4): 0.83246046
• Log P: 0.8926264
• 摩尔折射率: 94.0283 cm^3
• 极化性: 36.578835 Å^3
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.88
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 7