7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 852140
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(onc1CC)CN1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: CCc1noc(n1)CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C20H23N5O3/c1-4-17-23-18(28-24-17)11-25-5-6-27-20-15(10-25)7-14(8-16(20)26)19-13(3)21-9-12(2)22-19/h7-9,26H,4-6,10-11H2,1-3H3
• InChIKey: YYFNYKUBPXYRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.408405
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9311105
• LogD (pH = 7.4): 2.1007767
• Log P: 2.1077425
• 摩尔折射率: 104.5162 cm^3
• 极化性: 40.763836 Å^3
• 极化表面积: 97.4 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: 8
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.34
• 极化表面积: 97.4 Å^2
• 可自由旋转的化学键: 4