3-[(6-hydroxy-1,4-oxazepan-4-yl)sulfonyl]-N-phenylbenzamide

• ChemBase编号: 353938
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: S(=O)(=O)(N1CC(O)COCC1)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: OC1COCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H20N2O5S/c21-16-12-20(9-10-25-13-16)26(23,24)17-8-4-5-14(11-17)18(22)19-15-6-2-1-3-7-15/h1-8,11,16,21H,9-10,12-13H2,(H,19,22)
• InChIKey: SSLQEWUYIBJNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-hydroxy-1,4-oxazepan-4-yl)sulfonyl]-N-phenylbenzamide
• IUPAC传统名: 3-(6-hydroxy-1,4-oxazepan-4-ylsulfonyl)-N-phenylbenzamide
• 别名: 3-[(6-hydroxy-1,4-oxazepan-4-yl)sulfonyl]-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 12.761824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2696781
• LogD (pH = 7.4): 1.2696763
• Log P: 1.2696781
• 摩尔折射率: 98.5798 cm^3
• 极化性: 38.04738 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.06
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3