8-fluoro-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 723572
• 分子式: C18H17FN6O2
• 平均质量: 368.3649832
• 单一同位素质量: 368.13970203
• SMILES: c1(c2n(c3cc4c(OCC(=O)N4)c(c3)F)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H17FN6O2/c19-13-6-11(7-14-17(13)27-10-16(26)22-14)24-5-3-21-18(24)15-8-12-9-20-2-1-4-25(12)23-15/h3,5-8,20H,1-2,4,9-10H2,(H,22,26)
• InChIKey: KVVINVYDAOSPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 8-fluoro-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 8-fluoro-6-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.289418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1720479
• LogD (pH = 7.4): -0.5820835
• Log P: 0.8657457
• 摩尔折射率: 128.6448 cm^3
• 极化性: 37.098717 Å^3
• 极化表面积: 86.0 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 2