4-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 437796
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(nc(on1)C)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Cc1onc(n1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H19N3O3/c1-12-5-3-4-6-16(12)14-9-15-11-22(19-20-13(2)25-21-19)7-8-24-18(15)17(23)10-14/h3-6,9-10,23H,7-8,11H2,1-2H3
• InChIKey: ZTOLPYKIBFSSAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8134923
• LogD (pH = 7.4): 3.8110738
• Log P: 3.8135245
• 摩尔折射率: 96.7545 cm^3
• 极化性: 36.701336 Å^3
• 极化表面积: 71.62 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: 1.97
• LOG S: -3.34
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 2