(2E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-(1H-indol-4-ylmethyl)prop-2-enamide

• ChemBase编号: 221959
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N(C(=O)/C=C/c1cc(c(cc1)OC)OC)(Cc1c2c([nH]cc2)ccc1)C1CC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(C2CC2)Cc2cccc3c2cc[nH]3)ccc1OC
• InChI: InChI=1S/C23H24N2O3/c1-27-21-10-6-16(14-22(21)28-2)7-11-23(26)25(18-8-9-18)15-17-4-3-5-20-19(17)12-13-24-20/h3-7,10-14,18,24H,8-9,15H2,1-2H3/b11-7+
• InChIKey: QCTMVHQSPIPMNY-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-(1H-indol-4-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-(1H-indol-4-ylmethyl)prop-2-enamide

登记号

• PubChem SID: 164277869
• PubChem CID: 39377476

理论计算性质

• Acid pKa: 16.33979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7499056
• LogD (pH = 7.4): 3.7499523
• Log P: 3.7499528
• 摩尔折射率: 110.5122 cm^3
• 极化性: 43.379875 Å^3
• 极化表面积: 54.56 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