4-methanesulfonyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

• ChemBase编号: 585109
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC2Cc3c(OCC2)cccc3)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H21NO4S/c1-25(22,23)17-8-6-15(7-9-17)19(21)20-13-14-10-11-24-18-5-3-2-4-16(18)12-14/h2-9,14H,10-13H2,1H3,(H,20,21)
• InChIKey: ZQZWNZNRTDYZFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0793421
• LogD (pH = 7.4): 2.0793424
• Log P: 2.0793424
• 摩尔折射率: 97.2085 cm^3
• 极化性: 37.89519 Å^3
• 极化表面积: 72.47 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: 2.36
• LOG S: -3.84
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4