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

• ChemBase编号: 513300
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2Cc3c(OCC2)cccc3)ccc1)N
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H20N2O4S/c19-25(22,23)16-6-3-5-15(11-16)18(21)20-12-13-8-9-24-17-7-2-1-4-14(17)10-13/h1-7,11,13H,8-10,12H2,(H,20,21)(H2,19,22,23)
• InChIKey: HQIYLHCZABETEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.936419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8450503
• LogD (pH = 7.4): 1.8439475
• Log P: 1.8450646
• 摩尔折射率: 95.3628 cm^3
• 极化性: 37.20412 Å^3
• 极化表面积: 98.49 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: 2
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4