5-chloro-N-[3-(3,4-diethoxyphenyl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 852885
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCCc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(CCCNC(=O)c2c[nH]c(=O)c(c2)Cl)ccc1OCC
• InChI: InChI=1S/C19H23ClN2O4/c1-3-25-16-8-7-13(10-17(16)26-4-2)6-5-9-21-18(23)14-11-15(20)19(24)22-12-14/h7-8,10-12H,3-6,9H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: MORKUOJLGAGEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[3-(3,4-diethoxyphenyl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[3-(3,4-diethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[3-(3,4-diethoxyphenyl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3853412
• LogD (pH = 7.4): 2.3799396
• Log P: 2.3854113
• 摩尔折射率: 101.9469 cm^3
• 极化性: 38.70387 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.29
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 9