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

• ChemBase编号: 422400
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCn1nc(cc1)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C25H26FN3O3/c1-15-10-19-12-20(14-27-24(31)7-9-29-8-6-16(2)28-29)32-25(19)22(11-15)21-13-18(17(3)30)4-5-23(21)26/h4-6,8,10-11,13,20H,7,9,12,14H2,1-3H3,(H,27,31)
• InChIKey: LZAZYVZOLHDHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-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: 14.707633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.267832
• LogD (pH = 7.4): 3.2688932
• Log P: 3.2689068
• 摩尔折射率: 131.3844 cm^3
• 极化性: 46.794594 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.91
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7