2-(dimethyl-1,2-oxazol-4-yl)-1-[9-hydroxy-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 749379
• 分子式: C28H24N2O5S
• 平均质量: 500.56556
• 单一同位素质量: 500.14059288
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4c5Oc6c(Sc5ccc4)cccc6)c3)O)OCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2)Cc1c(C)noc1C
• InChI: InChI=1S/C28H24N2O5S/c1-16-21(17(2)35-29-16)14-26(32)30-10-11-33-27-19(15-30)12-18(13-22(27)31)20-6-5-9-25-28(20)34-23-7-3-4-8-24(23)36-25/h3-9,12-13,31H,10-11,14-15H2,1-2H3
• InChIKey: FDBBGPVGLQWVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[9-hydroxy-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[9-hydroxy-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-(4-phenoxathiinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.575796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4015245
• LogD (pH = 7.4): 4.3987403
• Log P: 4.4016085
• 摩尔折射率: 139.2552 cm^3
• 极化性: 53.977295 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.94
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 3