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

• ChemBase编号: 845390
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(c2cc(ncn2)CC)C1
• Canonical SMILES: CCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H19ClN4O2/c1-2-16-9-19(24-12-23-16)25-5-6-27-20-14(11-25)7-13(8-18(20)26)17-4-3-15(21)10-22-17/h3-4,7-10,12,26H,2,5-6,11H2,1H3
• InChIKey: CZRNAUDETPEUAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6672509
• LogD (pH = 7.4): 4.082264
• Log P: 4.0953026
• 摩尔折射率: 105.1826 cm^3
• 极化性: 40.870773 Å^3
• 极化表面积: 71.37 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3