7-(2-methylphenyl)-4-(1,2-oxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 423590
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: N1(C(=O)c2nocc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)c1ccon1
• InChI: InChI=1S/C20H18N2O4/c1-13-4-2-3-5-16(13)14-10-15-12-22(20(24)17-6-8-26-21-17)7-9-25-19(15)18(23)11-14/h2-6,8,10-11,23H,7,9,12H2,1H3
• InChIKey: VYRJFSXNUGAKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(1,2-oxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(1,2-oxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(isoxazol-3-ylcarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2739613
• LogD (pH = 7.4): 3.2715414
• Log P: 3.2739923
• 摩尔折射率: 97.2649 cm^3
• 极化性: 37.524624 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.57
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2