7-(3-chlorophenyl)-4-(2-ethyl-6-methylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 676075
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: c1(nc(nc(c1)C)CC)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClN3O2/c1-3-20-24-14(2)9-21(25-20)26-7-8-28-22-17(13-26)10-16(12-19(22)27)15-5-4-6-18(23)11-15/h4-6,9-12,27H,3,7-8,13H2,1-2H3
• InChIKey: MISXVSKRJVJNKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2562385
• LogD (pH = 7.4): 5.4350686
• Log P: 5.5311227
• 摩尔折射率: 112.3359 cm^3
• 极化性: 43.514664 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.57
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3