2-(2-methoxyethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 526281
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: c12c(OCCC(C1)CNC(=O)COCCOC)cccc2
• Canonical SMILES: COCCOCC(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H23NO4/c1-19-8-9-20-12-16(18)17-11-13-6-7-21-15-5-3-2-4-14(15)10-13/h2-5,13H,6-12H2,1H3,(H,17,18)
• InChIKey: IIMJXXINNWTABA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.188648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1637623
• LogD (pH = 7.4): 1.1637623
• Log P: 1.1637623
• 摩尔折射率: 80.0313 cm^3
• 极化性: 31.295206 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.62
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7