14-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 349051
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: n1(c(=O)oc2c1cccc2)CC1c2c(nc3n2cccc3)CNC(=O)C1
• Canonical SMILES: O=C1NCc2c(C(C1)Cn1c(=O)oc3c1cccc3)n1c(n2)cccc1
• InChI: InChI=1S/C19H16N4O3/c24-17-9-12(11-23-14-5-1-2-6-15(14)26-19(23)25)18-13(10-20-17)21-16-7-3-4-8-22(16)18/h1-8,12H,9-11H2,(H,20,24)
• InChIKey: XUHYBUZFZAVIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.651493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16425681
• LogD (pH = 7.4): 0.53176004
• Log P: 0.53951335
• 摩尔折射率: 94.0481 cm^3
• 极化性: 35.566853 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.15
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 2