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

• ChemBase编号: 684280
• 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)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-3-22-24-12-17(13-25-22)14-26-8-9-28-23-19(15-26)10-18(11-21(23)27)20-7-5-4-6-16(20)2/h4-7,10-13,27H,3,8-9,14-15H2,1-2H3
• InChIKey: YPPMRYVDCRLTDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.507529
• LogD (pH = 7.4): 4.333641
• Log P: 4.3692155
• 摩尔折射率: 111.7814 cm^3
• 极化性: 43.91962 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