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

• ChemBase编号: 635729
• 分子式: C24H22FN5O2
• 平均质量: 431.4621832
• 单一同位素质量: 431.17575319
• SMILES: n1(nc(nc1C)C)CC(=O)NCC1Oc2c(cc(c3cc4c(nc3)cccc4)cc2F)C1
• Canonical SMILES: O=C(Cn1nc(nc1C)C)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H22FN5O2/c1-14-28-15(2)30(29-14)13-23(31)27-12-20-9-18-8-17(10-21(25)24(18)32-20)19-7-16-5-3-4-6-22(16)26-11-19/h3-8,10-11,20H,9,12-13H2,1-2H3,(H,27,31)
• InChIKey: COQUTUCTTORVFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9954524
• LogD (pH = 7.4): 3.0102036
• Log P: 3.010395
• 摩尔折射率: 128.81 cm^3
• 极化性: 46.937695 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.64
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5