4-{4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 680096
• 分子式: C24H29NO3
• 平均质量: 379.49196
• 单一同位素质量: 379.21474379
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCC1CN(Cc2ccc(cc2)C#CC(O)(C)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H29NO3/c1-5-21-17-25(16-20-14-22(27-4)10-11-23(20)28-21)15-19-8-6-18(7-9-19)12-13-24(2,3)26/h6-11,14,21,26H,5,15-17H2,1-4H3
• InChIKey: YJHQIKUNZKWLBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{4-[(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-{4-[(2-ethyl-7-methoxy-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3235116
• LogD (pH = 7.4): 4.025887
• Log P: 4.494992
• 摩尔折射率: 110.6183 cm^3
• 极化性: 43.68667 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.98
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4