6-[2-(2,6-dimethoxyphenoxy)ethyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 671500
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(=O)c2c(ccn1CCOc1c(OC)cccc1OC)nccc2
• Canonical SMILES: COc1cccc(c1OCCn1ccc2c(c1=O)cccn2)OC
• InChI: InChI=1S/C18H18N2O4/c1-22-15-6-3-7-16(23-2)17(15)24-12-11-20-10-8-14-13(18(20)21)5-4-9-19-14/h3-10H,11-12H2,1-2H3
• InChIKey: JBRDFOQXJGZONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2,6-dimethoxyphenoxy)ethyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[2-(2,6-dimethoxyphenoxy)ethyl]-1,6-naphthyridin-5-one
• 别名: 6-[2-(2,6-dimethoxyphenoxy)ethyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8896084
• LogD (pH = 7.4): 1.8925637
• Log P: 1.8926016
• 摩尔折射率: 89.2071 cm^3
• 极化性: 34.058163 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.21
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 6