5-methoxy-N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 474917
• 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)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]cc(c(=O)c1)OC)Cc1cccs1
• InChI: InChI=1S/C15H18N2O4S/c1-20-6-5-17(10-11-4-3-7-22-11)15(19)12-8-13(18)14(21-2)9-16-12/h3-4,7-9H,5-6,10H2,1-2H3,(H,16,18)
• InChIKey: LLDNEISNRZUMMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9980933
• LogD (pH = 7.4): 0.992171
• Log P: 0.9981697
• 摩尔折射率: 85.8019 cm^3
• 极化性: 31.900484 Å^3
• 极化表面积: 67.87 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: 1
• Log P: -0.54
• LOG S: -2.4
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7