N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 218009
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: c1(cn(c(=O)cc1)CCc1c[nH]c2c1cccc2)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2ccc(=O)n(c2)CCc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C26H27N3O4/c1-32-23-9-7-18(15-24(23)33-2)11-13-27-26(31)20-8-10-25(30)29(17-20)14-12-19-16-28-22-6-4-3-5-21(19)22/h3-10,15-17,28H,11-14H2,1-2H3,(H,27,31)
• InChIKey: RNZBBZPSHKLVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-6-oxopyridine-3-carboxamide

登记号

• PubChem SID: 164273919
• PubChem CID: 16407995

理论计算性质

• Acid pKa: 15.280255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.901935
• LogD (pH = 7.4): 2.9020123
• Log P: 2.9020133
• 摩尔折射率: 128.4082 cm^3
• 极化性: 49.782112 Å^3
• 极化表面积: 83.66 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