N-(cyclohexylmethyl)-3-[(oxan-4-yl)sulfamoyl]benzamide

• ChemBase编号: 574429
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)NCC2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOCC1)NCC1CCCCC1
• InChI: InChI=1S/C19H28N2O4S/c22-19(20-14-15-5-2-1-3-6-15)16-7-4-8-18(13-16)26(23,24)21-17-9-11-25-12-10-17/h4,7-8,13,15,17,21H,1-3,5-6,9-12,14H2,(H,20,22)
• InChIKey: ZYTABFMILAADRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-3-[(oxan-4-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(cyclohexylmethyl)-3-[(oxan-4-yl)sulfamoyl]benzamide
• 别名: N-(cyclohexylmethyl)-3-[(tetrahydro-2H-pyran-4-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.873451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9527218
• LogD (pH = 7.4): 1.9514474
• Log P: 1.9527384
• 摩尔折射率: 101.3082 cm^3
• 极化性: 39.795628 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 2.77
• LOG S: -4.34
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5