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

• ChemBase编号: 410110
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: C(=O)(N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1)c1c(F)cncc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccncc1F)C
• InChI: InChI=1S/C21H19FN4O3/c1-12-9-24-13(2)19(25-12)14-7-15-11-26(5-6-29-20(15)18(27)8-14)21(28)16-3-4-23-10-17(16)22/h3-4,7-10,27H,5-6,11H2,1-2H3
• InChIKey: PZKZPQQZNHPJHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.406973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1483383
• LogD (pH = 7.4): 1.1442274
• Log P: 1.1484505
• 摩尔折射率: 103.7104 cm^3
• 极化性: 40.297066 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: -0.24
• LOG S: -3.18
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2