4-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 367819
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(onc1C)C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c(C)noc1C)c1ccccc1C
• InChI: InChI=1S/C22H24N2O3/c1-14-6-4-5-7-19(14)17-10-18-12-24(8-9-26-22(18)21(25)11-17)13-20-15(2)23-27-16(20)3/h4-7,10-11,25H,8-9,12-13H2,1-3H3
• InChIKey: OGNPJRYKOGBTGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.646506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5509598
• LogD (pH = 7.4): 3.7640426
• Log P: 3.8624778
• 摩尔折射率: 107.049 cm^3
• 极化性: 41.584465 Å^3
• 极化表面积: 58.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.49
• 极化表面积: 58.73 Å^2