(2Z)-N-(2-hydroxyethyl)-2-[(2-methoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide

• ChemBase编号: 191973
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1c(OC)cccc1)/C(=O)NCCO
• Canonical SMILES: OCCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccccc1OC
• InChI: InChI=1S/C22H23N3O4/c1-25-14-15(16-7-3-5-9-19(16)25)13-18(22(28)23-11-12-26)24-21(27)17-8-4-6-10-20(17)29-2/h3-10,13-14,26H,11-12H2,1-2H3,(H,23,28)(H,24,27)/b18-13-
• InChIKey: WRNNTUVOLFNGEX-AQTBWJFISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247883
• PubChem CID: 1606299

理论计算性质

• Acid pKa: 10.963918
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5446618
• LogD (pH = 7.4): 1.5445619
• Log P: 1.5446669
• 摩尔折射率: 112.2567 cm^3
• 极化性: 43.10007 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 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