7-(2-methylphenyl)-4-(5-propylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 350889
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(c2ncncc2CCC)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CCCc1cncnc1N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-3-6-17-13-24-15-25-23(17)26-9-10-28-22-19(14-26)11-18(12-21(22)27)20-8-5-4-7-16(20)2/h4-5,7-8,11-13,15,27H,3,6,9-10,14H2,1-2H3
• InChIKey: NEZVLISCWLFEAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.283478
• LogD (pH = 7.4): 5.4028864
• Log P: 5.407154
• 摩尔折射率: 112.9727 cm^3
• 极化性: 43.52028 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.54
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4