4-(5,6-dimethylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 759829
• 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)c(c(ncn1)C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc(c1C)C)c1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-14-6-4-5-7-19(14)17-10-18-12-25(8-9-27-21(18)20(26)11-17)22-15(2)16(3)23-13-24-22/h4-7,10-11,13,26H,8-9,12H2,1-3H3
• InChIKey: PHWNNIOAKRVHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5,6-dimethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(5,6-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: 9.644443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2119665
• LogD (pH = 7.4): 4.637351
• Log P: 4.649387
• 摩尔折射率: 108.3622 cm^3
• 极化性: 41.595634 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.93
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2