1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 793297
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: c1(=O)n(cccc1OC)CCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCn1cccc(c1=O)OC)OC
• InChI: InChI=1S/C16H19NO5/c1-19-12-6-4-7-13(20-2)15(12)22-11-10-17-9-5-8-14(21-3)16(17)18/h4-9H,10-11H2,1-3H3
• InChIKey: AZAOLIYKKYKERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methoxypyridin-2-one
• 别名: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4352481
• LogD (pH = 7.4): 1.4352481
• Log P: 1.4352481
• 摩尔折射率: 83.1392 cm^3
• 极化性: 31.493774 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.49
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 7