N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 218442
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C20H22N2O3/c1-24-18-9-7-14(11-19(18)25-2)12-22-20(23)10-8-15-13-21-17-6-4-3-5-16(15)17/h3-7,9,11,13,21H,8,10,12H2,1-2H3,(H,22,23)
• InChIKey: ZCNJHNMCVHPTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide

登记号

• PubChem SID: 164274352
• PubChem CID: 4807061

理论计算性质

• Acid pKa: 15.421845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9801886
• LogD (pH = 7.4): 2.9801888
• Log P: 2.9801888
• 摩尔折射率: 97.311 cm^3
• 极化性: 38.74283 Å^3
• 极化表面积: 63.35 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