N-(cyclohexylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 743631
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)NCC1CCCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)NCC1CCCCC1
• InChI: InChI=1S/C15H22N2O3/c1-20-13-8-5-9-17(15(13)19)11-14(18)16-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,16,18)
• InChIKey: TVFWXTPXVIISFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-(3-methoxy-2-oxopyridin-1-yl)acetamide
• 别名: N-(cyclohexylmethyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.532792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.115541
• LogD (pH = 7.4): 1.115541
• Log P: 1.115541
• 摩尔折射率: 78.2091 cm^3
• 极化性: 29.54199 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: 1.45
• LOG S: -2.47
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5