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

• ChemBase编号: 636328
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)NC)ccc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O4S/c1-20-19(22)16-6-4-7-17(12-16)26(23,24)21-13-14-9-10-25-18-8-3-2-5-15(18)11-14/h2-8,12,14,21H,9-11,13H2,1H3,(H,20,22)
• InChIKey: HUPSTRRRERIAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-methyl-3-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]benzamide
• 别名: N-methyl-3-{[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.883696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0687246
• LogD (pH = 7.4): 2.0674796
• Log P: 2.0687406
• 摩尔折射率: 100.2595 cm^3
• 极化性: 39.03992 Å^3
• 极化表面积: 84.5 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: 2.78
• LOG S: -4.3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4