N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 480144
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C15H18N2O4S/c1-21-14-7-16-12(5-13(14)19)15(20)17-6-11(8-18)4-10-2-3-22-9-10/h2-3,5,7,9,11,18H,4,6,8H2,1H3,(H,16,19)(H,17,20)
• InChIKey: ZXPCZONESCLWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.290545
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.39204305
• LogD (pH = 7.4): 0.38682476
• Log P: 0.39211053
• 摩尔折射率: 85.7351 cm^3
• 极化性: 31.83023 Å^3
• 极化表面积: 87.66 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: 4
• 质子供体: 3
• Log P: -0.85
• LOG S: -2.13
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7