4-(5-hydroxypyrazine-2-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 750141
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: N1(C(=O)c2ncc(nc2)O)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H16N4O4/c24-16-7-13(12-2-1-3-20-8-12)6-14-11-23(4-5-27-18(14)16)19(26)15-9-22-17(25)10-21-15/h1-3,6-10,24H,4-5,11H2,(H,22,25)
• InChIKey: NEOLPPCQOWAVLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3425
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9744681
• LogD (pH = 7.4): 1.0281937
• Log P: 1.0339005
• 摩尔折射率: 96.6054 cm^3
• 极化性: 37.713303 Å^3
• 极化表面积: 108.67 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: 7
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.68
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 2