N-tert-butyl-4-({[1-(ethoxymethyl)cyclopropyl]methyl}sulfamoyl)benzamide

• ChemBase编号: 608785
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(NCC1(CC1)COCC)c1ccc(C(=O)NC(C)(C)C)cc1
• Canonical SMILES: CCOCC1(CC1)CNS(=O)(=O)c1ccc(cc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C18H28N2O4S/c1-5-24-13-18(10-11-18)12-19-25(22,23)15-8-6-14(7-9-15)16(21)20-17(2,3)4/h6-9,19H,5,10-13H2,1-4H3,(H,20,21)
• InChIKey: UHSPWRYBPFSSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-4-({[1-(ethoxymethyl)cyclopropyl]methyl}sulfamoyl)benzamide
• IUPAC传统名: N-tert-butyl-4-({[1-(ethoxymethyl)cyclopropyl]methyl}sulfamoyl)benzamide
• 别名: N-(tert-butyl)-4-[({[1-(ethoxymethyl)cyclopropyl]methyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.895329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8089545
• LogD (pH = 7.4): 1.8077424
• Log P: 1.8089701
• 摩尔折射率: 98.5079 cm^3
• 极化性: 38.68047 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8