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

• ChemBase编号: 792849
• 分子式: C22H21F2N3O2
• 平均质量: 397.4178464
• 单一同位素质量: 397.16018337
• SMILES: n1(nc(cc1)C)CC(=O)NCC1Oc2c(cc(c3cc(c(cc3)C)F)cc2F)C1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCC1Oc2c(C1)cc(cc2F)c1ccc(c(c1)F)C
• InChI: InChI=1S/C22H21F2N3O2/c1-13-3-4-15(9-19(13)23)16-7-17-8-18(29-22(17)20(24)10-16)11-25-21(28)12-27-6-5-14(2)26-27/h3-7,9-10,18H,8,11-12H2,1-2H3,(H,25,28)
• InChIKey: INERUSSBRPEUDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6160629
• LogD (pH = 7.4): 3.6169374
• Log P: 3.6169486
• 摩尔折射率: 116.4986 cm^3
• 极化性: 40.883476 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 4.71
• LOG S: -6.75
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5