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

• ChemBase编号: 591501
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c1(n[nH]c(c1)C)C(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C23H22FN3O3/c1-12-6-16-9-17(11-25-23(29)21-8-13(2)26-27-21)30-22(16)19(7-12)18-10-15(14(3)28)4-5-20(18)24/h4-8,10,17H,9,11H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: SBBGLQSMKZCDJA-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}-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.01942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5418408
• LogD (pH = 7.4): 3.5408428
• Log P: 3.5418591
• 摩尔折射率: 112.8268 cm^3
• 极化性: 42.912632 Å^3
• 极化表面积: 84.08 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: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -7.35
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5