4-({7-[ethoxy(phenyl)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: 703283
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)Cc1c(=O)n(n(c1C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H33N3O3/c1-4-35-29(23-11-7-5-8-12-23)24-15-16-28-25(19-24)20-32(17-18-36-28)21-27-22(2)31(3)33(30(27)34)26-13-9-6-10-14-26/h5-16,19,29H,4,17-18,20-21H2,1-3H3
• InChIKey: XVEWMQSCKFFBJN-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6247778
• LogD (pH = 7.4): 4.186035
• Log P: 4.4545994
• 摩尔折射率: 143.9807 cm^3
• 极化性: 55.139668 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.11
• 极化表面积: 48.63 Å^2
• 可自由旋转的化学键: 5