1-(4-{[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 834463
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c1(C(=O)N2Cc3c(OCC2)cccc3)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H20N2O5/c1-15(25)16-6-8-18(9-7-16)28-14-19-12-20(23-29-19)22(26)24-10-11-27-21-5-3-2-4-17(21)13-24/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: TWGJPMZLCKHFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethanone
• 别名: 1-(4-{[3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-5-isoxazolyl]methoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4613614
• LogD (pH = 7.4): 2.4613614
• Log P: 2.4613614
• 摩尔折射率: 106.4627 cm^3
• 极化性: 40.093693 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.76
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5