4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 833570
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O2/c1-14-11-25(12-16-5-8-19(26-2)9-20(16)27-14)13-17-10-23-24-21(17)15-3-6-18(22)7-4-15/h3-10,14H,11-13H2,1-2H3,(H,23,24)
• InChIKey: FWMJHVPVPZOVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0431266
• LogD (pH = 7.4): 3.686409
• Log P: 4.0487847
• 摩尔折射率: 103.2575 cm^3
• 极化性: 40.516922 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 4.42
• LOG S: -3.24
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3