7-(5-chloropyridin-2-yl)-4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 391989
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1cnc(nc1)C(C)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C22H23ClN4O2/c1-14(2)22-25-9-15(10-26-22)12-27-5-6-29-21-17(13-27)7-16(8-20(21)28)19-4-3-18(23)11-24-19/h3-4,7-11,14,28H,5-6,12-13H2,1-2H3
• InChIKey: MIYBNCUGIBNWGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4145076
• LogD (pH = 7.4): 4.097787
• Log P: 4.123604
• 摩尔折射率: 113.5906 cm^3
• 极化性: 44.942844 Å^3
• 极化表面积: 71.37 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.84
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4