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

• ChemBase编号: 727924
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CCN1CCCCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)CCN1CCCCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-14-23-17(2)21(24-16)18-12-19-15-26(9-8-25-6-4-3-5-7-25)10-11-28-22(19)20(27)13-18/h12-14,27H,3-11,15H2,1-2H3
• InChIKey: MIRWEMBPZCIGNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.584358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2036769
• LogD (pH = 7.4): 0.40480858
• Log P: 1.5595411
• 摩尔折射率: 110.8703 cm^3
• 极化性: 44.31888 Å^3
• 极化表面积: 61.72 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: 2.64
• LOG S: -3.23
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4