4-{[2-(2-hydroxyethoxy)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase编号: 557261
• 分子式: C15H22N2O6S
• 平均质量: 358.40998
• 单一同位素质量: 358.11985743
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CCOC2)cc1)NCCOCCO
• Canonical SMILES: OCCOCCNS(=O)(=O)c1ccc(cc1)C(=O)NC1COCC1
• InChI: InChI=1S/C15H22N2O6S/c18-7-10-22-9-6-16-24(20,21)14-3-1-12(2-4-14)15(19)17-13-5-8-23-11-13/h1-4,13,16,18H,5-11H2,(H,17,19)
• InChIKey: AOHSSRZCKSLWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-hydroxyethoxy)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 4-{[2-(2-hydroxyethoxy)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• 别名: 4-({[2-(2-hydroxyethoxy)ethyl]amino}sulfonyl)-N-(tetrahydro-3-furanyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.890173
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.95859796
• LogD (pH = 7.4): -0.9598245
• Log P: -0.95858216
• 摩尔折射率: 88.0336 cm^3
• 极化性: 34.584614 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.38
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 8