4-{4-[(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 481181
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: N1(Cc2cc3CN(Cc4ccc(C#CC(O)(C)C)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)C#CC(O)(C)C
• InChI: InChI=1S/C28H36N2O3/c1-21-16-30(17-22(2)33-21)19-25-9-10-27-26(15-25)20-29(13-14-32-27)18-24-7-5-23(6-8-24)11-12-28(3,4)31/h5-10,15,21-22,31H,13-14,16-20H2,1-4H3/t21-,22+
• InChIKey: ZQCLPGOAHGUENX-SZPZYZBQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{4-[(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0402174
• LogD (pH = 7.4): 3.8020704
• Log P: 4.269612
• 摩尔折射率: 131.6671 cm^3
• 极化性: 51.8679 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.71
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6