N-(2-methoxyethyl)-1-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 525418
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: c1(C(=O)N(Cc2sccc2)CCOC)cn(c(=O)cc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(=O)n(c1)C)Cc1cccs1
• InChI: InChI=1S/C15H18N2O3S/c1-16-10-12(5-6-14(16)18)15(19)17(7-8-20-2)11-13-4-3-9-21-13/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: MXOOHPMEACDTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-6-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-6-oxo-N-(2-thienylmethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9063795
• LogD (pH = 7.4): 0.90638036
• Log P: 0.90638036
• 摩尔折射率: 83.1028 cm^3
• 极化性: 31.171284 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 0.71
• LOG S: -2.04
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6