(2Z)-N-(2-hydroxyethyl)-3-(1-methyl-1H-indol-3-yl)-2-(phenylformamido)prop-2-enamide

• ChemBase编号: 191292
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1ccccc1)/C(=O)NCCO
• Canonical SMILES: OCCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-24-14-16(17-9-5-6-10-19(17)24)13-18(21(27)22-11-12-25)23-20(26)15-7-3-2-4-8-15/h2-10,13-14,25H,11-12H2,1H3,(H,22,27)(H,23,26)/b18-13-
• InChIKey: TVHQLEDUJLRMMC-AQTBWJFISA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-N-(2-hydroxyethyl)-3-(1-methyl-1H-indol-3-yl)-2-(phenylformamido)prop-2-enamide
• IUPAC传统名: (2Z)-N-(2-hydroxyethyl)-3-(1-methylindol-3-yl)-2-(phenylformamido)prop-2-enamide

登记号

• PubChem SID: 164247202
• PubChem CID: 16397636

理论计算性质

• Acid pKa: 13.239728
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7023343
• LogD (pH = 7.4): 1.7023376
• Log P: 1.7023382
• 摩尔折射率: 105.7935 cm^3
• 极化性: 40.58543 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds