6-{[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 386292
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: n1(nc(nc1Cc1cc2NC(=O)COc2cc1)C1CC1)c1c(F)cccc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)Cc1nc(nn1c1ccccc1F)C1CC1
• InChI: InChI=1S/C20H17FN4O2/c21-14-3-1-2-4-16(14)25-18(23-20(24-25)13-6-7-13)10-12-5-8-17-15(9-12)22-19(26)11-27-17/h1-5,8-9,13H,6-7,10-11H2,(H,22,26)
• InChIKey: QEJHKOCOKIBXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{[5-cyclopropyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.600627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5629206
• LogD (pH = 7.4): 3.5629916
• Log P: 3.5630193
• 摩尔折射率: 99.7635 cm^3
• 极化性: 37.103416 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.53
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4