7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 730673
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(Cc2cc3CN(Cc4ccc(Oc5ncccn5)cc4)CCOc3cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C27H32N4O3/c1-20-15-31(16-21(2)33-20)18-23-6-9-26-24(14-23)19-30(12-13-32-26)17-22-4-7-25(8-5-22)34-27-28-10-3-11-29-27/h3-11,14,20-21H,12-13,15-19H2,1-2H3/t20-,21+
• InChIKey: FUBTYJHSXNCTTN-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-[4-(2-pyrimidinyloxy)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0790508
• LogD (pH = 7.4): 3.7402887
• Log P: 4.1215286
• 摩尔折射率: 133.0134 cm^3
• 极化性: 51.68057 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.79
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 6