N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 820682
• 分子式: C18H21ClN2O2S
• 平均质量: 364.88954
• 单一同位素质量: 364.1012266
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCSCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCCSCc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN2O2S/c1-12-10-13(2)21-18(23)16(12)17(22)20-8-5-9-24-11-14-6-3-4-7-15(14)19/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: VDOALKPSQOKCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{3-[(2-chlorobenzyl)thio]propyl}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034852
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6992474
• LogD (pH = 7.4): 2.6991594
• Log P: 2.6992486
• 摩尔折射率: 102.2435 cm^3
• 极化性: 38.564503 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.81
• LOG S: -4.26
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 7