N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 491309
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C16H20N2O3S/c1-10-8-11(2)18(3)16(20)14(10)15(19)17-9-12(21-4)13-6-5-7-22-13/h5-8,12H,9H2,1-4H3,(H,17,19)
• InChIKey: XYIHSQARVCVJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.244581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3400943
• LogD (pH = 7.4): 1.3400944
• Log P: 1.3400946
• 摩尔折射率: 88.0525 cm^3
• 极化性: 33.00456 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.59
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5