2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 671106
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCCc1cn(nc1)C)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCCc1cnn(c1)C
• InChI: InChI=1S/C23H25FN4O2/c1-27-13-17(12-26-27)10-11-25-23(29)16-28-14-18-6-2-5-9-21(18)30-22(15-28)19-7-3-4-8-20(19)24/h2-9,12-13,22H,10-11,14-16H2,1H3,(H,25,29)
• InChIKey: XRPSIDFOQBIWPE-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-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.640108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0139928
• LogD (pH = 7.4): 2.8173172
• Log P: 2.8480997
• 摩尔折射率: 124.6686 cm^3
• 极化性: 43.307083 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6