N-cyclopropyl-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)sulfamoyl)benzamide

• ChemBase编号: 541961
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(N(CC1(CO)CCOCC1)C)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(S(=O)(=O)c1cccc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C18H26N2O5S/c1-20(12-18(13-21)7-9-25-10-8-18)26(23,24)16-4-2-3-14(11-16)17(22)19-15-5-6-15/h2-4,11,15,21H,5-10,12-13H2,1H3,(H,19,22)
• InChIKey: CGLYPHGKAQHOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)sulfamoyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)sulfamoyl)benzamide
• 别名: N-cyclopropyl-3-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.067548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08552602
• LogD (pH = 7.4): 0.085526064
• Log P: 0.08552615
• 摩尔折射率: 98.6619 cm^3
• 极化性: 38.617096 Å^3
• 极化表面积: 95.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.45
• 极化表面积: 95.94 Å^2