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

• ChemBase编号: 223571
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c12ccn(c1cccc2OC)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCn2ccc3c2cccc3OC)ccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-25-18-6-4-5-17-16(18)9-11-23(17)12-10-21(24)22-14-15-7-8-19(26-2)20(13-15)27-3/h4-9,11,13H,10,12,14H2,1-3H3,(H,22,24)
• InChIKey: OYMGVRZXZQCWJC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279481
• PubChem CID: 49652327

理论计算性质

• Acid pKa: 15.354818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6788726
• LogD (pH = 7.4): 2.6788726
• Log P: 2.6788726
• 摩尔折射率: 103.5463 cm^3
• 极化性: 41.25236 Å^3
• 极化表面积: 61.72 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