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

• ChemBase编号: 191996
• 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)c1c(OC)cccc1)/C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H25N3O4/c1-26-15-16(17-8-3-5-10-20(17)26)14-19(23(29)24-12-7-13-27)25-22(28)18-9-4-6-11-21(18)30-2/h3-6,8-11,14-15,27H,7,12-13H2,1-2H3,(H,24,29)(H,25,28)/b19-14-
• InChIKey: MYOYTDGNVABRBA-RGEXLXHISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247906
• PubChem CID: 1597160

理论计算性质

• Acid pKa: 10.964061
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6046159
• LogD (pH = 7.4): 1.6045216
• Log P: 1.6046267
• 摩尔折射率: 117.1221 cm^3
• 极化性: 44.942184 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