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

• ChemBase编号: 828128
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ccc(cc3)C)O)OCC2)c(ocn1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C23H24N2O4/c1-14(2)21-20(24-13-29-21)23(27)25-8-9-28-22-18(12-25)10-17(11-19(22)26)16-6-4-15(3)5-7-16/h4-7,10-11,13-14,26H,8-9,12H2,1-3H3
• InChIKey: XVQRFARKBJEFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methylphenyl)-4-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-isopropyl-1,3-oxazole-4-carbonyl)-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.650697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9383643
• LogD (pH = 7.4): 3.93598
• Log P: 3.9383948
• 摩尔折射率: 110.6776 cm^3
• 极化性: 42.96558 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.05
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3