7-(2-methylphenyl)-4-[6-(propan-2-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 426071
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2cc(ncn2)C(C)C)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc(c1)C(C)C)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-15(2)20-12-22(25-14-24-20)26-8-9-28-23-18(13-26)10-17(11-21(23)27)19-7-5-4-6-16(19)3/h4-7,10-12,14-15,27H,8-9,13H2,1-3H3
• InChIKey: XGDNPMLWUSZCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-[6-(propan-2-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-isopropylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-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: 9.6444235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0490727
• LogD (pH = 7.4): 5.370769
• Log P: 5.3794875
• 摩尔折射率: 112.5224 cm^3
• 极化性: 43.518074 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