1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,2-dione

• ChemBase编号: 545461
• 分子式: C20H17NO4S
• 平均质量: 367.41828
• 单一同位素质量: 367.08782903
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C(=O)C)C3)csc2c1cccc2
• Canonical SMILES: CC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H17NO4S/c1-12(22)20(24)21-6-7-25-19-14(10-21)8-13(9-17(19)23)16-11-26-18-5-3-2-4-15(16)18/h2-5,8-9,11,23H,6-7,10H2,1H3
• InChIKey: TZBIYSKDPVKHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,2-dione
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-dione
• 别名: 1-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-oxoacetone

理论计算性质

JChem

• Acid pKa: 9.597958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3212109
• LogD (pH = 7.4): 3.3185198
• Log P: 3.3212452
• 摩尔折射率: 99.1693 cm^3
• 极化性: 40.31502 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2