7-(phenoxathiin-4-yl)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 456752
• 分子式: C25H18N2O4S2
• 平均质量: 474.55142
• 单一同位素质量: 474.07079907
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C(=O)c1scnc1)C2)cccc3
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cncs1)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C25H18N2O4S2/c28-18-11-15(17-4-3-7-21-24(17)31-19-5-1-2-6-20(19)33-21)10-16-13-27(8-9-30-23(16)18)25(29)22-12-26-14-32-22/h1-7,10-12,14,28H,8-9,13H2
• InChIKey: NYGVLMJENQFRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(phenoxathiin-4-yl)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(phenoxathiin-4-yl)-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(4-phenoxathiinyl)-4-(1,3-thiazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.575763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5171576
• LogD (pH = 7.4): 4.5143304
• Log P: 4.517198
• 摩尔折射率: 129.0131 cm^3
• 极化性: 50.207314 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.47
• LOG S: -6.36
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2