N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 824882
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)CCn1nc(cc1)C)F
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(c(c1)C)F
• InChI: InChI=1S/C23H23F2N3O2/c1-14-9-16(3-4-21(14)25)20-12-18(24)10-17-11-19(30-23(17)20)13-26-22(29)6-8-28-7-5-15(2)27-28/h3-5,7,9-10,12,19H,6,8,11,13H2,1-2H3,(H,26,29)
• InChIKey: ZPXCVKJBEQBISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.57757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8528864
• LogD (pH = 7.4): 3.8539479
• Log P: 3.8539612
• 摩尔折射率: 121.198 cm^3
• 极化性: 42.72421 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -7.33
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6