1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 389819
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H22N2O2S/c1-14-6-3-7-15(12-14)13-23-11-5-9-19-17(21)16-8-4-10-20(2)18(16)22/h3-4,6-8,10,12H,5,9,11,13H2,1-2H3,(H,19,21)
• InChIKey: OUTBPVNPYCACAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.496634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3868673
• LogD (pH = 7.4): 2.3868673
• Log P: 2.3868673
• 摩尔折射率: 97.2755 cm^3
• 极化性: 36.61505 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: 1.84
• LOG S: -3.18
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7