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

• ChemBase编号: 650604
• 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)CCn1nccc1C
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)CCn1nccc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-12-22-16(3)20(24-14)17-10-18-13-25(6-7-26-15(2)4-5-23-26)8-9-28-21(18)19(27)11-17/h4-5,10-12,27H,6-9,13H2,1-3H3
• InChIKey: QRPXCNILQGYGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.410822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06958856
• LogD (pH = 7.4): 1.42356
• Log P: 1.5714945
• 摩尔折射率: 118.8513 cm^3
• 极化性: 42.382744 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: 1.94
• LOG S: -2.62
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4