2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide

• ChemBase编号: 698093
• 分子式: C24H23FN4O2S
• 平均质量: 450.5284232
• 单一同位素质量: 450.15257522
• SMILES: c12n(cc(n1)CNC(=O)CN1CC(Oc3c(C1)cccc3)c1c(F)cccc1)cc(s2)C
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCc1nc2n(c1)cc(s2)C
• InChI: InChI=1S/C24H23FN4O2S/c1-16-11-29-13-18(27-24(29)32-16)10-26-23(30)15-28-12-17-6-2-5-9-21(17)31-22(14-28)19-7-3-4-8-20(19)25/h2-9,11,13,22H,10,12,14-15H2,1H3,(H,26,30)
• InChIKey: DXRZWWCUQUBFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.919275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9580433
• LogD (pH = 7.4): 3.6568882
• Log P: 3.678916
• 摩尔折射率: 132.9987 cm^3
• 极化性: 46.316444 Å^3
• 极化表面积: 58.87 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: 4.12
• LOG S: -5.89
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5