N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 594759
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(c1cc2c(NC(=O)CO2)cc1)N(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1ccc2c(c1)OCC(=O)N2)C
• InChI: InChI=1S/C20H22N2O5/c1-3-25-16-6-4-5-7-17(16)26-11-10-22(2)20(24)14-8-9-15-18(12-14)27-13-19(23)21-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)
• InChIKey: BDASBNROBQFTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.363496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.895792
• LogD (pH = 7.4): 1.8957478
• Log P: 1.8957926
• 摩尔折射率: 101.4609 cm^3
• 极化性: 38.17585 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 2.32
• LOG S: -3.88
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7