4-{[7-(3,4-dihydronaphthalen-2-yl)-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: 463373
• 分子式: C31H31N3O2
• 平均质量: 477.59674
• 单一同位素质量: 477.24162725
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2cc(C3=Cc4c(CC3)cccc4)ccc2OCC1
• Canonical SMILES: O=c1n(c2ccccc2)n(c(c1CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2)C)C
• InChI: InChI=1S/C31H31N3O2/c1-22-29(31(35)34(32(22)2)28-10-4-3-5-11-28)21-33-16-17-36-30-15-14-26(19-27(30)20-33)25-13-12-23-8-6-7-9-24(23)18-25/h3-11,14-15,18-19H,12-13,16-17,20-21H2,1-2H3
• InChIKey: WFJINTDOFVTQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-(3,4-dihydronaphthalen-2-yl)-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-{[7-(3,4-dihydronaphthalen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[7-(3,4-dihydro-2-naphthalenyl)-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): 3.158034
• LogD (pH = 7.4): 4.785686
• Log P: 5.1267056
• 摩尔折射率: 146.358 cm^3
• 极化性: 55.420357 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.72
• 极化表面积: 39.4 Å^2
• 可自由旋转的化学键: 4