7-(3,6-dimethylpyrazin-2-yl)-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 388314
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1ccncc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)Cc1ccncc1)C
• InChI: InChI=1S/C21H22N4O2/c1-14-11-23-15(2)20(24-14)17-9-18-13-25(12-16-3-5-22-6-4-16)7-8-27-21(18)19(26)10-17/h3-6,9-11,26H,7-8,12-13H2,1-2H3
• InChIKey: GZEQCNXBGHJBFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.409438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4823204
• LogD (pH = 7.4): 1.5757127
• Log P: 1.6491529
• 摩尔折射率: 103.1649 cm^3
• 极化性: 41.159225 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -0.49
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3