4-[(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 541323
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H26ClN3O2/c1-4-20-14-26(13-17-10-11-18(24)12-22(17)29-20)15-21-16(2)25(3)27(23(21)28)19-8-6-5-7-9-19/h5-12,20H,4,13-15H2,1-3H3
• InChIKey: JQUHJJQSXYWWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2091384
• LogD (pH = 7.4): 3.7390594
• Log P: 3.9809167
• 摩尔折射率: 117.1298 cm^3
• 极化性: 44.873177 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.57
• 极化表面积: 39.4 Å^2
• 可自由旋转的化学键: 3