7-(3,6-dimethylpyrazin-2-yl)-4-(pent-2-yn-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 358814
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CC#CCC
• Canonical SMILES: CCC#CCN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C20H23N3O2/c1-4-5-6-7-23-8-9-25-20-17(13-23)10-16(11-18(20)24)19-15(3)21-12-14(2)22-19/h10-12,24H,4,7-9,13H2,1-3H3
• InChIKey: IAPLHURKTUEXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(pent-2-yn-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(pent-2-yn-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-pent-2-yn-1-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.408957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6879401
• LogD (pH = 7.4): 2.6043406
• Log P: 2.651434
• 摩尔折射率: 98.3912 cm^3
• 极化性: 38.73788 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.92
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4