N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 743806
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2Oc3c(OC2)cccc3)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H20N2O5S/c1-11-7-13(8-17(12(11)2)26(19,22)23)18(21)20-9-14-10-24-15-5-3-4-6-16(15)25-14/h3-8,14H,9-10H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: ZWKARZLXKCUXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.178453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.055048
• LogD (pH = 7.4): 2.054416
• Log P: 2.055056
• 摩尔折射率: 96.99 cm^3
• 极化性: 37.766262 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.01
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 4