3-{[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzonitrile

• ChemBase编号: 484165
• 分子式: C22H20N2O2S
• 平均质量: 376.4714
• 单一同位素质量: 376.12454889
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C22H20N2O2S/c1-15-5-6-21(27-15)18-10-19-14-24(7-8-26-22(19)20(25)11-18)13-17-4-2-3-16(9-17)12-23/h2-6,9-11,25H,7-8,13-14H2,1H3
• InChIKey: PAOCXLQIUJYOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzonitrile
• 别名: 3-{[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 9.523248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7991014
• LogD (pH = 7.4): 4.865095
• Log P: 4.9326844
• 摩尔折射率: 108.4924 cm^3
• 极化性: 42.563686 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.25
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3