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

• ChemBase编号: 661116
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2cc(ncn2)CC)C1
• Canonical SMILES: CCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-3-18-12-21(24-14-23-18)25-8-9-27-22-17(13-25)10-16(11-20(22)26)19-7-5-4-6-15(19)2/h4-7,10-12,14,26H,3,8-9,13H2,1-2H3
• InChIKey: LHJCZDQZNQAJJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.408924
• LogD (pH = 7.4): 4.8248067
• Log P: 4.836501
• 摩尔折射率: 107.9479 cm^3
• 极化性: 41.6732 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.99
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3