4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 411760
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1Cc2ccccc2OC(C1)c1ccccc1F)C
• InChI: InChI=1S/C23H26FN3O/c1-4-27-17(3)20(16(2)25-27)14-26-13-18-9-5-8-12-22(18)28-23(15-26)19-10-6-7-11-21(19)24/h5-12,23H,4,13-15H2,1-3H3
• InChIKey: HYJRRRTYAWUCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4332612
• LogD (pH = 7.4): 4.038869
• Log P: 4.3524613
• 摩尔折射率: 121.5999 cm^3
• 极化性: 41.92707 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 4.71
• LOG S: -5.56
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3