4-{[2-(2-methoxyphenyl)-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: 695223
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(Cc2c(O1)cccc2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C28H29N3O3/c1-20-24(28(32)31(29(20)2)22-12-5-4-6-13-22)18-30-17-21-11-7-9-15-25(21)34-27(19-30)23-14-8-10-16-26(23)33-3/h4-16,27H,17-19H2,1-3H3
• InChIKey: ZEKPZIAILKQIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-methoxyphenyl)-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-{[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[2-(2-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6988962
• LogD (pH = 7.4): 3.4480615
• Log P: 4.0643435
• 摩尔折射率: 134.1282 cm^3
• 极化性: 51.442257 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 3.42
• LOG S: -4.29
• 极化表面积: 48.63 Å^2
• 可自由旋转的化学键: 4