{5-fluoro-7-[5-(methanesulfonylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 518776
• 分子式: C16H17FN2O3S
• 平均质量: 336.3811832
• 单一同位素质量: 336.09439163
• SMILES: c12c(c3ncc(CS(=O)(=O)C)cc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C16H17FN2O3S/c1-23(20,21)9-10-2-3-15(19-8-10)14-6-12(17)4-11-5-13(7-18)22-16(11)14/h2-4,6,8,13H,5,7,9,18H2,1H3
• InChIKey: UIGXQKDLVGFUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[5-(methanesulfonylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-fluoro-7-[5-(methanesulfonylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: 1-(5-fluoro-7-{5-[(methylsulfonyl)methyl]pyridin-2-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

理论计算性质

JChem

• Acid pKa: 17.877914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2888246
• LogD (pH = 7.4): -1.201391
• Log P: 0.6787963
• 摩尔折射率: 85.2791 cm^3
• 极化性: 34.817963 Å^3
• 极化表面积: 82.28 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: 1
• Log P: -0.19
• LOG S: -0.48
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 4