7-(5-chloropyridin-2-yl)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 472620
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H19ClN4O3/c1-2-17-22-23-18(27-17)11-24-5-6-26-19-13(10-24)7-12(8-16(19)25)15-4-3-14(20)9-21-15/h3-4,7-9,25H,2,5-6,10-11H2,1H3
• InChIKey: YUQQLTQIKPWKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0949209
• LogD (pH = 7.4): 2.296855
• Log P: 2.304009
• 摩尔折射率: 102.4207 cm^3
• 极化性: 40.015842 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: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.98
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 4