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

• ChemBase编号: 597946
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(noc1C(C)C)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1noc(n1)C(C)C)c1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-13(2)20-22-21(23-27-20)24-8-9-26-19-16(12-24)10-15(11-18(19)25)17-7-5-4-6-14(17)3/h4-7,10-11,13,25H,8-9,12H2,1-3H3
• InChIKey: YEEMJVXIDZGPBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0570145
• LogD (pH = 7.4): 5.054596
• Log P: 5.0570464
• 摩尔折射率: 105.9559 cm^3
• 极化性: 40.38467 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: 2.85
• LOG S: -4.3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3