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

• ChemBase编号: 736806
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(c2nc(cnc2C)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H20N4O2/c1-13-10-22-14(2)20(23-13)24-6-7-26-19-17(12-24)8-16(9-18(19)25)15-4-3-5-21-11-15/h3-5,8-11,25H,6-7,12H2,1-2H3
• InChIKey: DJAJNJZSKKWUTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9644873
• LogD (pH = 7.4): 2.0208824
• Log P: 2.0244071
• 摩尔折射率: 99.7363 cm^3
• 极化性: 38.921947 Å^3
• 极化表面积: 71.37 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.55
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2