1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 317337
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C21H28N2O2S/c1-15(2)19-10-9-18(21(25)23(19)4)20(24)22-11-6-12-26-14-17-8-5-7-16(3)13-17/h5,7-10,13,15H,6,11-12,14H2,1-4H3,(H,22,24)
• InChIKey: FLZTUAQLTQUPSQ-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-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-N-{3-[(3-methylbenzyl)thio]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.601286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4764352
• LogD (pH = 7.4): 3.4764354
• Log P: 3.4764354
• 摩尔折射率: 112.0902 cm^3
• 极化性: 42.14362 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.74
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 8