2-fluoro-6-hydroxy-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]benzamide

• ChemBase编号: 355373
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: C(=O)(c1c(F)cccc1O)N(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN1Cc2c(C1)ccc(c2)CN(C(=O)c1c(O)cccc1F)C
• InChI: InChI=1S/C18H19FN2O2/c1-20-10-13-7-6-12(8-14(13)11-20)9-21(2)18(23)17-15(19)4-3-5-16(17)22/h3-8,22H,9-11H2,1-2H3
• InChIKey: QBTMLPSFIGSAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-hydroxy-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]benzamide
• IUPAC传统名: 2-fluoro-6-hydroxy-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]benzamide
• 别名: 2-fluoro-6-hydroxy-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.2257376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0195189
• LogD (pH = 7.4): 2.4362493
• Log P: 2.3518171
• 摩尔折射率: 88.837 cm^3
• 极化性: 33.015064 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3