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

• ChemBase编号: 358221
• 分子式: C22H22F2N4O2
• 平均质量: 412.4324864
• 单一同位素质量: 412.1710824
• SMILES: n1(nc(nc1C)C)CC(=O)NCC1Oc2c(c3cc(c(cc3)F)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C22H22F2N4O2/c1-12-6-15(4-5-20(12)24)19-9-17(23)7-16-8-18(30-22(16)19)10-25-21(29)11-28-14(3)26-13(2)27-28/h4-7,9,18H,8,10-11H2,1-3H3,(H,25,29)
• InChIKey: TZYGRPDANVSPAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.127018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.502153
• LogD (pH = 7.4): 3.5029464
• Log P: 3.5029566
• 摩尔折射率: 120.1463 cm^3
• 极化性: 41.789093 Å^3
• 极化表面积: 69.04 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: 4.46
• LOG S: -6.96
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5