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

• ChemBase编号: 833086
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C23H22FN3O3/c1-13-8-16-10-17(12-25-23(29)21-6-7-26-27(21)3)30-22(16)19(9-13)18-11-15(14(2)28)4-5-20(18)24/h4-9,11,17H,10,12H2,1-3H3,(H,25,29)
• InChIKey: WDORGLCAIXYXBJ-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}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.402781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0001092
• LogD (pH = 7.4): 3.0001245
• Log P: 3.0001247
• 摩尔折射率: 123.1426 cm^3
• 极化性: 42.908367 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.68
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5