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

• ChemBase编号: 438117
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(c2nc(cnc2C)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Cc1cnc(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)22-16(3)23-12-15(2)24-22/h4-7,10-12,26H,8-9,13H2,1-3H3
• InChIKey: KCPJWKXZTBUFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(3,6-dimethylpyrazin-2-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.754955
• LogD (pH = 7.4): 3.7530446
• Log P: 3.755501
• 摩尔折射率: 106.9344 cm^3
• 极化性: 41.59816 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: 3.87
• LOG S: -5.14
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2