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

• ChemBase编号: 610681
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: c1(nn(c2c1cc(cc2)C)C)c1c2c(cc(c1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H18FN3O/c1-10-3-4-16-14(5-10)17(21-22(16)2)15-8-12(19)6-11-7-13(9-20)23-18(11)15/h3-6,8,13H,7,9,20H2,1-2H3
• InChIKey: YHJUGJRWVCDPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(1,5-dimethyl-1H-indazol-3-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(1,5-dimethylindazol-3-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(1,5-dimethyl-1H-indazol-3-yl)-5-fluoro-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): 0.28868315
• LogD (pH = 7.4): 1.3740227
• Log P: 3.2541833
• 摩尔折射率: 98.7037 cm^3
• 极化性: 35.70693 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: 3.0
• LOG S: -3.02
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 2