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

• ChemBase编号: 702902
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: S(=O)(=O)(c1ccc(CC(=O)NCC2Cc3c(OCC2)cccc3)cc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)S(=O)(=O)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H23NO4S/c1-26(23,24)18-8-6-15(7-9-18)13-20(22)21-14-16-10-11-25-19-5-3-2-4-17(19)12-16/h2-9,16H,10-14H2,1H3,(H,21,22)
• InChIKey: YSODJHWDCSRGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-[4-(methylsulfonyl)phenyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.028803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0595078
• LogD (pH = 7.4): 2.0595078
• Log P: 2.0595078
• 摩尔折射率: 101.2599 cm^3
• 极化性: 39.94585 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.28
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5