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

• ChemBase编号: 697841
• 分子式: C26H23NO4S
• 平均质量: 445.53012
• 单一同位素质量: 445.13477922
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C2)C(=O)CCC=C)cccc3
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C26H23NO4S/c1-2-3-11-24(29)27-12-13-30-25-18(16-27)14-17(15-20(25)28)19-7-6-10-23-26(19)31-21-8-4-5-9-22(21)32-23/h2,4-10,14-15,28H,1,3,11-13,16H2
• InChIKey: KIDRXLJFZORQKN-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]pent-4-en-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 4-(4-pentenoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1574407
• LogD (pH = 7.4): 5.154609
• Log P: 5.157477
• 摩尔折射率: 127.2231 cm^3
• 极化性: 50.17746 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.63
• LOG S: -6.38
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4