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

• ChemBase编号: 530478
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(n(nc1)C)C)CN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1CN(Cc2c(O1)cccc2)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H22FN3O/c1-15-17(11-23-24(15)2)13-25-12-16-7-3-6-10-20(16)26-21(14-25)18-8-4-5-9-19(18)22/h3-11,21H,12-14H2,1-2H3
• InChIKey: NOKADRIDXJRMEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 112.2598 cm^3
• 极化性: 38.324074 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1150374
• LogD (pH = 7.4): 3.6322594
• Log P: 3.864283

Provided by Chembridge

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.68