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

• ChemBase编号: 505455
• 分子式: C28H35NO3
• 平均质量: 433.5824
• 单一同位素质量: 433.26169399
• SMILES: c12cc(C(C3CCCCC3)O)ccc2OCCN(C1)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)C#CC(O)(C)C)C1CCCCC1
• InChI: InChI=1S/C28H35NO3/c1-28(2,31)15-14-21-8-10-22(11-9-21)19-29-16-17-32-26-13-12-24(18-25(26)20-29)27(30)23-6-4-3-5-7-23/h8-13,18,23,27,30-31H,3-7,16-17,19-20H2,1-2H3
• InChIKey: GJZYHVRLDIUFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({7-[cyclohexyl(hydroxy)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-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[7-[cyclohexyl(hydroxy)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: 13.595594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3407273
• LogD (pH = 7.4): 4.874957
• Log P: 5.120266
• 摩尔折射率: 127.4434 cm^3
• 极化性: 50.267395 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.64
• LOG S: -6.07
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6