N-{5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyridin-2-yl}methanesulfonamide

• ChemBase编号: 789836
• 分子式: C15H16FN3O3S
• 平均质量: 337.3692432
• 单一同位素质量: 337.08964061
• SMILES: S(=O)(=O)(Nc1ncc(c2cc3c(OC(C3)CN)c(c2)F)cc1)C
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1ccc(nc1)NS(=O)(=O)C
• InChI: InChI=1S/C15H16FN3O3S/c1-23(20,21)19-14-3-2-9(8-18-14)10-4-11-5-12(7-17)22-15(11)13(16)6-10/h2-4,6,8,12H,5,7,17H2,1H3,(H,18,19)
• InChIKey: HTMJGUTZPVEBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyridin-2-yl}methanesulfonamide
• IUPAC传统名: N-{5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyridin-2-yl}methanesulfonamide
• 别名: N-{5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyridin-2-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.706698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0684288
• LogD (pH = 7.4): -0.6256214
• Log P: -0.20549408
• 摩尔折射率: 83.6432 cm^3
• 极化性: 34.121803 Å^3
• 极化表面积: 94.31 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.19
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 3