4-[2-(2,6-dimethoxyphenoxy)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 719931
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: N1(c2c(OCC1=O)cccn2)CCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCN1C(=O)COc2c1nccc2)OC
• InChI: InChI=1S/C17H18N2O5/c1-21-12-5-3-6-13(22-2)16(12)23-10-9-19-15(20)11-24-14-7-4-8-18-17(14)19/h3-8H,9-11H2,1-2H3
• InChIKey: RTXRDTZEYOJQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,6-dimethoxyphenoxy)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[2-(2,6-dimethoxyphenoxy)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[2-(2,6-dimethoxyphenoxy)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3238739
• LogD (pH = 7.4): 1.3241684
• Log P: 1.3241721
• 摩尔折射率: 85.5762 cm^3
• 极化性: 33.303543 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.52
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6