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

• ChemBase编号: 436287
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2nnc(cc2)C(C)C)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ccc(nn1)C(C)C)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-14(2)18-5-6-20(24-23-18)25-8-9-27-21-17(13-25)10-16(11-19(21)26)15-4-3-7-22-12-15/h3-7,10-12,14,26H,8-9,13H2,1-2H3
• InChIKey: IOSYPZVHTCTAQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.298845
• LogD (pH = 7.4): 3.3707354
• Log P: 3.3744617
• 摩尔折射率: 106.3664 cm^3
• 极化性: 40.849483 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: 1.99
• LOG S: -3.54
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3