2-(2-oxo-1,3-oxazolidin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 364096
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C1(=O)N(CC(=O)NCC2Cc3c(OCC2)cccc3)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H20N2O4/c19-15(11-18-6-8-22-16(18)20)17-10-12-5-7-21-14-4-2-1-3-13(14)9-12/h1-4,12H,5-11H2,(H,17,19)
• InChIKey: LAJGXLUGDMIBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.204477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9510184
• LogD (pH = 7.4): 0.9510184
• Log P: 0.9510184
• 摩尔折射率: 79.8892 cm^3
• 极化性: 31.11216 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.63
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4