N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 743667
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2(COCC)CCC2)cc(c1C)C)N
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C17H26N2O4S/c1-4-23-11-17(6-5-7-17)10-19-16(20)14-8-12(2)13(3)15(9-14)24(18,21)22/h8-9H,4-7,10-11H2,1-3H3,(H,19,20)(H2,18,21,22)
• InChIKey: RRHIMJZEBBLBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.178576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0027375
• LogD (pH = 7.4): 2.0021057
• Log P: 2.0027459
• 摩尔折射率: 94.489 cm^3
• 极化性: 36.697865 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.51
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 7