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

• ChemBase编号: 381133
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2ncc(cn2)F)C1
• Canonical SMILES: Fc1cnc(nc1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H18FN3O2/c1-13-4-2-3-5-17(13)14-8-15-12-24(20-22-10-16(21)11-23-20)6-7-26-19(15)18(25)9-14/h2-5,8-11,25H,6-7,12H2,1H3
• InChIKey: LPASWGUMWZPJOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.231578
• LogD (pH = 7.4): 4.2291746
• Log P: 4.2316256
• 摩尔折射率: 98.5784 cm^3
• 极化性: 37.7017 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.36
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2