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

• ChemBase编号: 349468
• 分子式: C21H21ClFN3O
• 平均质量: 385.8623432
• 单一同位素质量: 385.13571821
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1CN(Cc2c(O1)cccc2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H21ClFN3O/c1-14-17(21(22)25(2)24-14)12-26-11-15-7-3-6-10-19(15)27-20(13-26)16-8-4-5-9-18(16)23/h3-10,20H,11-13H2,1-2H3
• InChIKey: QUVQMBANTBUZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-chloro-1,3-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): 3.0461643
• LogD (pH = 7.4): 4.0599937
• Log P: 4.115147
• 摩尔折射率: 116.5075 cm^3
• 极化性: 40.239674 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.27
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3