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

• ChemBase编号: 724520
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(noc1C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Cc1onc(n1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H21N3O3/c1-13-5-3-4-6-17(13)15-9-16-11-23(12-19-21-14(2)26-22-19)7-8-25-20(16)18(24)10-15/h3-6,9-10,24H,7-8,11-12H2,1-2H3
• InChIKey: PTXGJAJXLWSEBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5706828
• LogD (pH = 7.4): 3.634185
• Log P: 3.6375449
• 摩尔折射率: 100.4333 cm^3
• 极化性: 38.93709 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.11
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3