N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 615464
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)NCCCSCc1ccccc1F
• InChI: InChI=1S/C19H23FN2O2S/c1-12-13(2)17(19(24)22-14(12)3)18(23)21-9-6-10-25-11-15-7-4-5-8-16(15)20/h4-5,7-8H,6,9-11H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: OBBNNDRDRBQXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.285952
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4812663
• LogD (pH = 7.4): 2.4812171
• Log P: 2.4812672
• 摩尔折射率: 101.9371 cm^3
• 极化性: 38.19675 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: 2.86
• LOG S: -4.29
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 7