(2Z)-N-(3-hydroxypropyl)-2-[(4-methoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide

• ChemBase编号: 191337
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1ccc(cc1)OC)/C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H25N3O4/c1-26-15-17(19-6-3-4-7-21(19)26)14-20(23(29)24-12-5-13-27)25-22(28)16-8-10-18(30-2)11-9-16/h3-4,6-11,14-15,27H,5,12-13H2,1-2H3,(H,24,29)(H,25,28)/b20-14-
• InChIKey: SEHHKCXXQCIUMT-ZHZULCJRSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-N-(3-hydroxypropyl)-2-[(4-methoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide
• IUPAC传统名: (2Z)-N-(3-hydroxypropyl)-2-[(4-methoxyphenyl)formamido]-3-(1-methylindol-3-yl)prop-2-enamide

登记号

• PubChem SID: 164247247
• PubChem CID: 1614334

理论计算性质

• Acid pKa: 13.307031
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6046172
• LogD (pH = 7.4): 1.604626
• Log P: 1.6046267
• 摩尔折射率: 117.1221 cm^3
• 极化性: 44.939465 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8
• 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