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

• ChemBase编号: 771098
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)c(C(C)C)cncn1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncncc1C(C)C)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-15(2)20-12-24-14-25-23(20)26-8-9-28-22-18(13-26)10-17(11-21(22)27)19-7-5-4-6-16(19)3/h4-7,10-12,14-15,27H,8-9,13H2,1-3H3
• InChIKey: MYDFLEOOUXYBGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.134178
• LogD (pH = 7.4): 5.2454762
• Log P: 5.249604
• 摩尔折射率: 112.9203 cm^3
• 极化性: 43.51971 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: 4.04
• LOG S: -5.39
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3