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

• ChemBase编号: 631072
• 分子式: C27H21NO4S2
• 平均质量: 487.58994
• 单一同位素质量: 487.09120016
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C(=O)Cc1cscc1)C2)cccc3
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2)Cc1ccsc1
• InChI: InChI=1S/C27H21NO4S2/c29-21-14-18(20-4-3-7-24-27(20)32-22-5-1-2-6-23(22)34-24)13-19-15-28(9-10-31-26(19)21)25(30)12-17-8-11-33-16-17/h1-8,11,13-14,16,29H,9-10,12,15H2
• InChIKey: BHLMZZKDDYGQOG-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-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 7-(4-phenoxathiinyl)-4-(3-thienylacetyl)-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): 5.486537
• LogD (pH = 7.4): 5.483706
• Log P: 5.486573
• 摩尔折射率: 135.1778 cm^3
• 极化性: 53.12054 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 5.91
• LOG S: -7.12
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3