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

• ChemBase编号: 743759
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: n1c(noc1C(C)C)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1noc(n1)C(C)C
• InChI: InChI=1S/C20H20ClN3O3/c1-12(2)19-22-20(23-27-19)24-6-7-26-18-15(11-24)8-14(10-17(18)25)13-4-3-5-16(21)9-13/h3-5,8-10,12,25H,6-7,11H2,1-2H3
• InChIKey: NGNNJIHLTFSAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[5-(propan-2-yl)-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-isopropyl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(5-isopropyl-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): 5.147638
• LogD (pH = 7.4): 5.145199
• Log P: 5.14767
• 摩尔折射率: 105.7195 cm^3
• 极化性: 40.49284 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.54
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3