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

• ChemBase编号: 538145
• 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)CCCn1nccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCCn3cccn3)CCOc2c(c1)O)C
• InChI: InChI=1S/C21H25N5O2/c1-15-13-22-16(2)20(24-15)17-11-18-14-25(6-4-8-26-7-3-5-23-26)9-10-28-21(18)19(27)12-17/h3,5,7,11-13,27H,4,6,8-10,14H2,1-2H3
• InChIKey: DCKISIASTGXZSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.56352305
• LogD (pH = 7.4): 1.070476
• Log P: 1.2934568
• 摩尔折射率: 118.567 cm^3
• 极化性: 42.46247 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.36
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5