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

• ChemBase编号: 752585
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nc(on1)CCC)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCCc1onc(n1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H20N4O3/c1-2-4-17-21-19(22-26-17)23-7-8-25-18-15(12-23)9-14(10-16(18)24)13-5-3-6-20-11-13/h3,5-6,9-11,24H,2,4,7-8,12H2,1H3
• InChIKey: KDLXSKZPIVDEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-propyl-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-propyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(5-propyl-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): 3.1681294
• LogD (pH = 7.4): 3.224016
• Log P: 3.2275352
• 摩尔折射率: 98.7843 cm^3
• 极化性: 37.72889 Å^3
• 极化表面积: 84.51 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: 1.28
• LOG S: -2.86
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 4