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

• ChemBase编号: 577163
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: c1(c(n(nc1C)C)Cl)CN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: Cc1nn(c(c1CN1CC(Oc2c(C1)cccc2)c1ccccc1)Cl)C
• InChI: InChI=1S/C21H22ClN3O/c1-15-18(21(22)24(2)23-15)13-25-12-17-10-6-7-11-19(17)26-20(14-25)16-8-4-3-5-9-16/h3-11,20H,12-14H2,1-2H3
• InChIKey: DBXQXZCSQAHQDV-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-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-phenyl-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): 2.3938541
• LogD (pH = 7.4): 3.8051763
• Log P: 3.9724452
• 摩尔折射率: 116.2911 cm^3
• 极化性: 40.57851 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: 4.75
• LOG S: -4.53
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3