4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzene-1-sulfonamide

• ChemBase编号: 513646
• 分子式: C16H17FN2O3S
• 平均质量: 336.3811832
• 单一同位素质量: 336.09439163
• SMILES: S(=O)(=O)(c1cc(c(c2c3c(cc(c2)C)CC(O3)CN)cc1)F)N
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccc(cc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C16H17FN2O3S/c1-9-4-10-6-11(8-18)22-16(10)14(5-9)13-3-2-12(7-15(13)17)23(19,20)21/h2-5,7,11H,6,8,18H2,1H3,(H2,19,20,21)
• InChIKey: SVHAZQHKODKNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzene-1-sulfonamide
• IUPAC传统名: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzenesulfonamide
• 别名: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.681643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9318734
• LogD (pH = 7.4): 0.18147776
• Log P: 1.4703832
• 摩尔折射率: 86.0025 cm^3
• 极化性: 34.89721 Å^3
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.51
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 3