2-(dimethyl-1,2-oxazol-4-yl)-1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 545505
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)OC3CCOC3)OCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C27H30N2O5/c1-17-6-4-5-7-23(17)20-12-21-15-29(26(30)14-24-18(2)28-34-19(24)3)9-11-32-27(21)25(13-20)33-22-8-10-31-16-22/h4-7,12-13,22H,8-11,14-16H2,1-3H3
• InChIKey: GWQFLJNHPDEUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.246312
• LogD (pH = 7.4): 3.2463586
• Log P: 3.2463593
• 摩尔折射率: 129.5219 cm^3
• 极化性: 50.49775 Å^3
• 极化表面积: 74.03 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: 2.64
• LOG S: -4.73
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5