4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 390172
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(Cc2c[nH]nc2c2ccc(cc2)F)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C21H22FN3O/c1-14-3-8-20-17(9-14)12-25(11-15(2)26-20)13-18-10-23-24-21(18)16-4-6-19(22)7-5-16/h3-10,15H,11-13H2,1-2H3,(H,23,24)
• InChIKey: BEMGJKMZXDVXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.501253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.304697
• LogD (pH = 7.4): 4.062046
• Log P: 4.7198777
• 摩尔折射率: 101.8355 cm^3
• 极化性: 39.77354 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -3.87
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3