(benzylsulfamoyl)(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine

• ChemBase编号: 790377
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: S(=O)(=O)(NCC1Oc2c(OC1)cccc2)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H18N2O4S/c19-23(20,17-10-13-6-2-1-3-7-13)18-11-14-12-21-15-8-4-5-9-16(15)22-14/h1-9,14,17-18H,10-12H2
• InChIKey: OJJDMQGFRONJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine
• IUPAC传统名: (benzylsulfamoyl)(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine
• 别名: N-benzyl-N'-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 9.690776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.555117
• LogD (pH = 7.4): 1.5531776
• Log P: 1.5551418
• 摩尔折射率: 85.9642 cm^3
• 极化性: 34.763603 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.54
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4