N-(cyclopropylmethyl)-4-[(2,5-dihydroxy-2-methylpentyl)sulfamoyl]benzamide

• ChemBase编号: 511702
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(NCC(O)(CCCO)C)c1ccc(C(=O)NCC2CC2)cc1
• Canonical SMILES: OCCCC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCC1CC1)(O)C
• InChI: InChI=1S/C17H26N2O5S/c1-17(22,9-2-10-20)12-19-25(23,24)15-7-5-14(6-8-15)16(21)18-11-13-3-4-13/h5-8,13,19-20,22H,2-4,9-12H2,1H3,(H,18,21)
• InChIKey: XZBSHJLCFFUFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-[(2,5-dihydroxy-2-methylpentyl)sulfamoyl]benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-[(2,5-dihydroxy-2-methylpentyl)sulfamoyl]benzamide
• 别名: N-(cyclopropylmethyl)-4-{[(2,5-dihydroxy-2-methylpentyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.890145
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.19529258
• LogD (pH = 7.4): 0.19406597
• Log P: 0.1953084
• 摩尔折射率: 95.4327 cm^3
• 极化性: 37.431957 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.2
• LOG S: -3.38
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 9