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

• ChemBase编号: 583992
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CCc1c[nH]nc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-9-21-14(2)19(24-13)16-7-17-12-25(4-3-15-10-22-23-11-15)5-6-27-20(17)18(26)8-16/h7-11,26H,3-6,12H2,1-2H3,(H,22,23)
• InChIKey: MFZUBIYIASOPQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.417088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.57944846
• LogD (pH = 7.4): 1.0720952
• Log P: 1.3096163
• 摩尔折射率: 103.7642 cm^3
• 极化性: 40.621502 Å^3
• 极化表面积: 87.16 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: 2
• Log P: 1.24
• LOG S: -1.92
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 4