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

• ChemBase编号: 422653
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1C(C)C)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1noc(n1)C(C)C)c1cccnc1
• InChI: InChI=1S/C19H20N4O3/c1-12(2)18-21-19(22-26-18)23-6-7-25-17-15(11-23)8-14(9-16(17)24)13-4-3-5-20-10-13/h3-5,8-10,12,24H,6-7,11H2,1-2H3
• InChIKey: LOZNNVUOJDCEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(5-isopropyl-1,2,4-oxadiazol-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: 9.601285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.266547
• LogD (pH = 7.4): 3.3224335
• Log P: 3.3259528
• 摩尔折射率: 98.7578 cm^3
• 极化性: 37.72868 Å^3
• 极化表面积: 84.51 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.71
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 3