(benzylsulfamoyl)(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine

• ChemBase编号: 349357
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S(=O)(=O)(N(CC1Oc2c(C1)cccc2)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O3S/c1-19(13-16-11-15-9-5-6-10-17(15)22-16)23(20,21)18-12-14-7-3-2-4-8-14/h2-10,16,18H,11-13H2,1H3
• InChIKey: RNJVNKYYDUHAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• IUPAC传统名: (benzylsulfamoyl)(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• 别名: N'-benzyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.984882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1479008
• LogD (pH = 7.4): 2.1478026
• Log P: 2.1479025
• 摩尔折射率: 89.6763 cm^3
• 极化性: 35.90864 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4