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

• ChemBase编号: 556476
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(Cc2c[nH]nc2c2ccc(cc2)F)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H20FN3O/c1-14-11-24(12-16-4-2-3-5-19(16)25-14)13-17-10-22-23-20(17)15-6-8-18(21)9-7-15/h2-10,14H,11-13H2,1H3,(H,22,23)
• InChIKey: PLFGPHOUOQCFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-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): 1.8678151
• LogD (pH = 7.4): 3.6119666
• Log P: 4.206456
• 摩尔折射率: 96.7943 cm^3
• 极化性: 38.008286 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: 4.33
• LOG S: -3.36
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3