4-({7-[cyclohexyl(hydroxy)methyl]-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: 524647
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1c(C)n(n(c1=O)c1ccccc1)C)C1CCCCC1
• InChI: InChI=1S/C28H35N3O3/c1-20-25(28(33)31(29(20)2)24-11-7-4-8-12-24)19-30-15-16-34-26-14-13-22(17-23(26)18-30)27(32)21-9-5-3-6-10-21/h4,7-8,11-14,17,21,27,32H,3,5-6,9-10,15-16,18-19H2,1-2H3
• InChIKey: CSLIKSUJWTULGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({7-[cyclohexyl(hydroxy)methyl]-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-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[7-[cyclohexyl(hydroxy)methyl]-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

• Acid pKa: 14.211629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0142415
• LogD (pH = 7.4): 3.5757136
• Log P: 3.8444753
• 摩尔折射率: 135.6133 cm^3
• 极化性: 52.104233 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.79
• 极化表面积: 59.63 Å^2
• 可自由旋转的化学键: 5