N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 396725
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C15H18N2O3S/c1-17-8-13(2-3-14(17)19)15(20)16-7-12(9-18)6-11-4-5-21-10-11/h2-5,8,10,12,18H,6-7,9H2,1H3,(H,16,20)
• InChIKey: UCZOTAVSJIKRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.098232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30032015
• LogD (pH = 7.4): 0.30032113
• Log P: 0.30032116
• 摩尔折射率: 83.036 cm^3
• 极化性: 31.100145 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6