N-ethyl-N-(oxan-4-ylmethyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 787481
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: n1(c(=O)cccc1)CC(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1ccccc1=O)CC1CCOCC1
• InChI: InChI=1S/C15H22N2O3/c1-2-16(11-13-6-9-20-10-7-13)15(19)12-17-8-4-3-5-14(17)18/h3-5,8,13H,2,6-7,9-12H2,1H3
• InChIKey: BALWUKLASMOPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-ethyl-2-(2-oxopyridin-1(2H)-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Log P: 0.13752559
• 摩尔折射率: 78.6843 cm^3
• 极化性: 29.54199 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.295319
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13752559
• LogD (pH = 7.4): 0.13752559

Provided by Chembridge

• Log P: -0.02
• LOG S: -2.52
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0