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

• ChemBase编号: 645431
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)nc(ncc1C)C
• Canonical SMILES: Cc1ncc(c(n1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C22H23N3O2/c1-14-6-4-5-7-19(14)17-10-18-13-25(8-9-27-21(18)20(26)11-17)22-15(2)12-23-16(3)24-22/h4-7,10-12,26H,8-9,13H2,1-3H3
• InChIKey: AKWTYIRPKGBJNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4671807
• LogD (pH = 7.4): 5.095137
• Log P: 5.116851
• 摩尔折射率: 108.3951 cm^3
• 极化性: 41.59683 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.77
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2