N-[3-(4-methoxyphenyl)propyl]-6-(quinolin-8-yl)pyridine-3-carboxamide

• ChemBase编号: 488677
• 分子式: C25H23N3O2
• 平均质量: 397.46902
• 单一同位素质量: 397.17902699
• SMILES: c1(c2ncccc2ccc1)c1ncc(C(=O)NCCCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1cccc2c1nccc2
• InChI: InChI=1S/C25H23N3O2/c1-30-21-12-9-18(10-13-21)5-3-16-27-25(29)20-11-14-23(28-17-20)22-8-2-6-19-7-4-15-26-24(19)22/h2,4,6-15,17H,3,5,16H2,1H3,(H,27,29)
• InChIKey: HZXYKZYKUPXVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(quinolin-8-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(quinolin-8-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-quinolin-8-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.871486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.31477
• LogD (pH = 7.4): 4.320577
• Log P: 4.320652
• 摩尔折射率: 116.9935 cm^3
• 极化性: 47.560333 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.04
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7