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

• ChemBase编号: 431072
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(Cc2c(O1)cccc2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-16-13-24(14-18-9-7-8-12-21(18)27-16)15-20-17(2)23(3)25(22(20)26)19-10-5-4-6-11-19/h4-12,16H,13-15H2,1-3H3
• InChIKey: UFSSBSBQFVBJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-[(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-[(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-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): 0.5126653
• LogD (pH = 7.4): 2.2573822
• Log P: 2.8543496
• 摩尔折射率: 107.801 cm^3
• 极化性: 41.173794 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.26
• LOG S: -2.56
• 极化表面积: 39.4 Å^2
• 可自由旋转的化学键: 3