3-methoxy-1-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 673733
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC=C(CC1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C14H18N2O3/c1-11-5-8-15(9-6-11)13(17)10-16-7-3-4-12(19-2)14(16)18/h3-5,7H,6,8-10H2,1-2H3
• InChIKey: RXGHCRQWGLCZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyridin-2-one
• 别名: 3-methoxy-1-[2-(4-methyl-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.247622
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11264704
• LogD (pH = 7.4): 0.11264704
• Log P: 0.11264704
• 摩尔折射率: 74.7474 cm^3
• 极化性: 27.460686 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.0
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3