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

• ChemBase编号: 660020
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S(=O)(=O)(NCC1c2c(CCO1)cccc2)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCC1OCCc2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C17H20N2O3S/c20-23(21,18-12-14-6-2-1-3-7-14)19-13-17-16-9-5-4-8-15(16)10-11-22-17/h1-9,17-19H,10-13H2
• InChIKey: HNVKBUKETNPEAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.690199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9576497
• LogD (pH = 7.4): 1.9557077
• Log P: 1.9576745
• 摩尔折射率: 89.8835 cm^3
• 极化性: 35.84256 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.54
• LOG S: -3.79
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4