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

• ChemBase编号: 399077
• 分子式: C24H21NO5S
• 平均质量: 435.49224
• 单一同位素质量: 435.11404378
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C2)C(=O)COC)cccc3
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C24H21NO5S/c1-28-14-22(27)25-9-10-29-23-16(13-25)11-15(12-18(23)26)17-5-4-8-21-24(17)30-19-6-2-3-7-20(19)31-21/h2-8,11-12,26H,9-10,13-14H2,1H3
• InChIKey: GNSHXJXEQRLADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• 别名: 4-(methoxyacetyl)-7-(4-phenoxathiinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.575792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6976337
• LogD (pH = 7.4): 3.6948025
• Log P: 3.69767
• 摩尔折射率: 119.8035 cm^3
• 极化性: 47.411526 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.81
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 2