2-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 359365
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(Cc2c(OCC(=O)N)cccc2)c2c(OCC1)cccc2
• Canonical SMILES: NC(=O)COc1ccccc1CN1CCOc2c1cccc2
• InChI: InChI=1S/C17H18N2O3/c18-17(20)12-22-15-7-3-1-5-13(15)11-19-9-10-21-16-8-4-2-6-14(16)19/h1-8H,9-12H2,(H2,18,20)
• InChIKey: QXKGRADWHMDDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide
• 别名: 2-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.55

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.3885145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9899343
• LogD (pH = 7.4): 1.989936
• Log P: 1.989936
• 摩尔折射率: 83.9634 cm^3
• 极化性: 32.099785 Å^3
• 极化表面积: 64.79 Å^2