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

• ChemBase编号: 725192
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(nc(on1)CCC)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCCc1onc(n1)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H20ClN3O3/c1-2-4-18-22-20(23-27-18)24-7-8-26-19-15(12-24)9-14(11-17(19)25)13-5-3-6-16(21)10-13/h3,5-6,9-11,25H,2,4,7-8,12H2,1H3
• InChIKey: ZMYNIGFFFOOZCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.04922
• LogD (pH = 7.4): 5.046781
• Log P: 5.0492525
• 摩尔折射率: 105.746 cm^3
• 极化性: 40.49305 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.69
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4