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

• ChemBase编号: 192480
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1cc(c(cc1)OC)OC)/C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H27N3O5/c1-27-15-17(18-7-4-5-8-20(18)27)13-19(24(30)25-11-6-12-28)26-23(29)16-9-10-21(31-2)22(14-16)32-3/h4-5,7-10,13-15,28H,6,11-12H2,1-3H3,(H,25,30)(H,26,29)/b19-13-
• InChIKey: KXILYPFRAISXRJ-UYRXBGFRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248390
• PubChem CID: 16397853

理论计算性质

• Acid pKa: 12.951485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4469459
• LogD (pH = 7.4): 1.4469543
• Log P: 1.4469554
• 摩尔折射率: 123.5853 cm^3
• 极化性: 47.459713 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 9
• 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