N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)-1H-indole-5-carboxamide

• ChemBase编号: 227397
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: n1(c2c(cc1)cc(C(=O)NCCc1cc(c(cc1)OC)OC)cc2)CCOC
• Canonical SMILES: COCCn1ccc2c1ccc(c2)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H26N2O4/c1-26-13-12-24-11-9-17-15-18(5-6-19(17)24)22(25)23-10-8-16-4-7-20(27-2)21(14-16)28-3/h4-7,9,11,14-15H,8,10,12-13H2,1-3H3,(H,23,25)
• InChIKey: VVDCUISOPQOPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)-1H-indole-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyethyl)indole-5-carboxamide

登记号

• PubChem SID: 164283307
• PubChem CID: 71754526

理论计算性质

• Acid pKa: 14.983229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0208163
• LogD (pH = 7.4): 3.0208166
• Log P: 3.0208166
• 摩尔折射率: 109.3538 cm^3
• 极化性: 42.81142 Å^3
• 极化表面积: 61.72 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