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

• ChemBase编号: 374222
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H22N2O4/c1-3-17-12-20(28-23-17)22(26)24-8-9-27-21-16(13-24)10-15(11-19(21)25)18-7-5-4-6-14(18)2/h4-7,10-12,25H,3,8-9,13H2,1-2H3
• InChIKey: DOPQLGKIHGDXAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6400173
• LogD (pH = 7.4): 3.6375983
• Log P: 3.6400492
• 摩尔折射率: 106.7328 cm^3
• 极化性: 41.126007 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: 1.74
• LOG S: -3.44
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3