N-{3-[(4-chlorophenyl)sulfanyl]propyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 372328
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: c1(=O)cc(C(=O)NCCCSc2ccc(Cl)cc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O2S/c1-2-20-10-8-13(12-16(20)21)17(22)19-9-3-11-23-15-6-4-14(18)5-7-15/h4-8,10,12H,2-3,9,11H2,1H3,(H,19,22)
• InChIKey: QKORUOXBYUWGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4-chlorophenyl)sulfanyl]propyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{3-[(4-chlorophenyl)sulfanyl]propyl}-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-{3-[(4-chlorophenyl)thio]propyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.77957
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4392972
• LogD (pH = 7.4): 2.4392977
• Log P: 2.4392977
• 摩尔折射率: 96.976 cm^3
• 极化性: 36.705326 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.29
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7