4-(6-cyclopropylpyrimidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 783056
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2cc(C3CC3)ncn2)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc(c1)C1CC1)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c26-19-9-16(15-2-1-5-22-11-15)8-17-12-25(6-7-27-21(17)19)20-10-18(14-3-4-14)23-13-24-20/h1-2,5,8-11,13-14,26H,3-4,6-7,12H2
• InChIKey: NHNPMICQFLNMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-cyclopropylpyrimidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-cyclopropylpyrimidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-cyclopropylpyrimidin-4-yl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8343267
• LogD (pH = 7.4): 3.1759076
• Log P: 3.1846678
• 摩尔折射率: 103.5221 cm^3
• 极化性: 40.106766 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3