4-methyl-7-(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: 533790
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c2n(c3cc4c(N(C(=O)CO4)C)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C1COc2c(N1C)ccc(c2)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H20N6O2/c1-23-16-4-3-13(10-17(16)27-12-18(23)26)24-8-6-21-19(24)15-9-14-11-20-5-2-7-25(14)22-15/h3-4,6,8-10,20H,2,5,7,11-12H2,1H3
• InChIKey: FUHRXEFIOVHTHH-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4507587
• LogD (pH = 7.4): -0.8607216
• Log P: 0.58710986
• 摩尔折射率: 131.5443 cm^3
• 极化性: 39.24751 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 0.74
• LOG S: -2.49
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 2