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

• ChemBase编号: 725580
• 分子式: C22H24ClNO2
• 平均质量: 369.88446
• 单一同位素质量: 369.14955669
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC1CN(Cc2ccc(cc2)C#CC(O)(C)C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C22H24ClNO2/c1-16-13-24(15-19-12-20(23)8-9-21(19)26-16)14-18-6-4-17(5-7-18)10-11-22(2,3)25/h4-9,12,16,25H,13-15H2,1-3H3
• InChIKey: DSHXSOLACYXFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(7-chloro-2-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-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-{4-[(7-chloro-2-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.220918
• LogD (pH = 7.4): 4.5874925
• Log P: 4.734185
• 摩尔折射率: 104.4359 cm^3
• 极化性: 41.173782 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.62
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4