3,4-dimethyl-N-(oxolan-2-ylmethyl)-N-propyl-5-sulfamoylbenzamide

• ChemBase编号: 683275
• 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)N(CC2OCCC2)CCC)cc(c1C)C)N
• Canonical SMILES: CCCN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)CC1CCCO1
• InChI: InChI=1S/C17H26N2O4S/c1-4-7-19(11-15-6-5-8-23-15)17(20)14-9-12(2)13(3)16(10-14)24(18,21)22/h9-10,15H,4-8,11H2,1-3H3,(H2,18,21,22)
• InChIKey: LYUQYMLDKATZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-(oxolan-2-ylmethyl)-N-propyl-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-(oxolan-2-ylmethyl)-N-propyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-propyl-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.176043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2020228
• LogD (pH = 7.4): 2.2013874
• Log P: 2.2020311
• 摩尔折射率: 94.6974 cm^3
• 极化性: 36.69763 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6