6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 667372
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: n1(c2c(c3c1ccc(c1c4c(cc(c1)F)CC(O4)CN)c3)CCCC2=O)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc2c(c1)c1CCCC(=O)c1n2C
• InChI: InChI=1S/C22H21FN2O2/c1-25-19-6-5-12(9-18(19)16-3-2-4-20(26)21(16)25)17-10-14(23)7-13-8-15(11-24)27-22(13)17/h5-7,9-10,15H,2-4,8,11,24H2,1H3
• InChIKey: TUBFYBILKFGPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-9-methyl-3,4-dihydro-2H-carbazol-1-one
• 别名: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

理论计算性质

JChem

• Acid pKa: 17.080162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49300078
• LogD (pH = 7.4): 1.578331
• Log P: 3.4584916
• 摩尔折射率: 102.9328 cm^3
• 极化性: 41.521233 Å^3
• 极化表面积: 57.25 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: 3.03
• LOG S: -3.44
• 极化表面积: 57.25 Å^2
• 可自由旋转的化学键: 2