[5-fluoro-7-(1-methyl-1H-indazol-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 793087
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: c1(nn(c2c1cccc2)C)c1c2c(cc(c1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C17H16FN3O/c1-21-15-5-3-2-4-13(15)16(20-21)14-8-11(18)6-10-7-12(9-19)22-17(10)14/h2-6,8,12H,7,9,19H2,1H3
• InChIKey: KPNCPUHUIIXEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-fluoro-7-(1-methyl-1H-indazol-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-fluoro-7-(1-methylindazol-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-fluoro-7-(1-methyl-1H-indazol-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22473557
• LogD (pH = 7.4): 0.8606014
• Log P: 2.740762
• 摩尔折射率: 93.6625 cm^3
• 极化性: 33.943 Å^3
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.53
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 2