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

• ChemBase编号: 715113
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-3-22-24-9-8-19(25-22)15-26-10-11-28-23-18(14-26)12-17(13-21(23)27)20-7-5-4-6-16(20)2/h4-9,12-13,27H,3,10-11,14-15H2,1-2H3
• InChIKey: ZFCTWQUHXAHPEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.115936
• LogD (pH = 7.4): 4.5172763
• Log P: 4.528326
• 摩尔折射率: 111.2592 cm^3
• 极化性: 43.9202 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.12
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4