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

• ChemBase编号: 348663
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C21H25N5O2/c1-4-26-6-5-22-19(26)13-25-7-8-28-21-17(12-25)9-16(10-18(21)27)20-15(3)23-11-14(2)24-20/h5-6,9-11,27H,4,7-8,12-13H2,1-3H3
• InChIKey: VEHYDMOHDVAVMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.408628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77755797
• LogD (pH = 7.4): 1.3758268
• Log P: 1.4020058
• 摩尔折射率: 107.2489 cm^3
• 极化性: 42.465836 Å^3
• 极化表面积: 76.3 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: 1.7
• LOG S: -2.41
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4