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

• ChemBase编号: 667234
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: C(=O)(c1ncccc1F)N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ncccc1F)C
• InChI: InChI=1S/C21H19FN4O3/c1-12-10-24-13(2)18(25-12)14-8-15-11-26(6-7-29-20(15)17(27)9-14)21(28)19-16(22)4-3-5-23-19/h3-5,8-10,27H,6-7,11H2,1-2H3
• InChIKey: QDYWSDIANIJTKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.406971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5342165
• LogD (pH = 7.4): 1.530078
• Log P: 1.5343008
• 摩尔折射率: 103.3384 cm^3
• 极化性: 40.302505 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.5
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2