4-[(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]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: 356587
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(OCC1)ccc(c2)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C28H36N4O3/c1-20-15-31(16-21(2)35-20)17-23-10-11-27-24(14-23)18-30(12-13-34-27)19-26-22(3)29(4)32(28(26)33)25-8-6-5-7-9-25/h5-11,14,20-21H,12-13,15-19H2,1-4H3/t20-,21+
• InChIKey: SRUNQCBPHMQNLB-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]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-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27629182
• LogD (pH = 7.4): 2.5159771
• Log P: 2.993821
• 摩尔折射率: 139.837 cm^3
• 极化性: 53.705795 Å^3
• 极化表面积: 48.49 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.54
• 极化表面积: 51.87 Å^2
• 可自由旋转的化学键: 5