4-(cyclopropylsulfamoyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}benzamide

• ChemBase编号: 683565
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(C(=O)NCC2(CO)CCOCC2)cc1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)c1ccc(cc1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C17H24N2O5S/c20-12-17(7-9-24-10-8-17)11-18-16(21)13-1-5-15(6-2-13)25(22,23)19-14-3-4-14/h1-2,5-6,14,19-20H,3-4,7-12H2,(H,18,21)
• InChIKey: ZULSKQJEFRCLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylsulfamoyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}benzamide
• IUPAC传统名: 4-(cyclopropylsulfamoyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}benzamide
• 别名: 4-[(cyclopropylamino)sulfonyl]-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.888761
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.13816583
• LogD (pH = 7.4): -0.13939631
• Log P: -0.13814992
• 摩尔折射率: 93.7652 cm^3
• 极化性: 36.787876 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.04
• LOG S: -3.23
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6