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

• ChemBase编号: 333008
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N2O3/c1-14-5-3-4-6-19(14)16-9-17-11-23(12-18-13-26-15(2)22-18)7-8-25-21(17)20(24)10-16/h3-6,9-10,13,24H,7-8,11-12H2,1-2H3
• InChIKey: SZBSEKIVQDGQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8945103
• LogD (pH = 7.4): 3.3021755
• Log P: 3.3134289
• 摩尔折射率: 100.4937 cm^3
• 极化性: 39.81871 Å^3
• 极化表面积: 58.73 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: 2.26
• LOG S: -2.68
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3