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

• ChemBase编号: 405070
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-3-19-22-23-20(27-19)13-24-8-9-26-21-16(12-24)10-15(11-18(21)25)17-7-5-4-6-14(17)2/h4-7,10-11,25H,3,8-9,12-13H2,1-2H3
• InChIKey: BSSOTTUABMSADB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.76515
• LogD (pH = 7.4): 3.0378294
• Log P: 3.0452077
• 摩尔折射率: 105.186 cm^3
• 极化性: 40.779736 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.67
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4