N-(2-methoxyethyl)-1,5,6-trimethyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 331834
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(C)c(n(c1=O)C)C)Cc1cscc1
• InChI: InChI=1S/C17H22N2O3S/c1-12-9-15(16(20)18(3)13(12)2)17(21)19(6-7-22-4)10-14-5-8-23-11-14/h5,8-9,11H,6-7,10H2,1-4H3
• InChIKey: HHFIVKPUSGKLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1,5,6-trimethyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1,5,6-trimethyl-2-oxo-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1,5,6-trimethyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3715637
• LogD (pH = 7.4): 1.3715641
• Log P: 1.3715641
• 摩尔折射率: 93.4949 cm^3
• 极化性: 34.837246 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: 1.39
• LOG S: -2.83
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6