6-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 822514
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc3NC(=O)COc3cc2)ccn1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C15H13N5O2/c1-9-14(18-8-17-9)15-16-4-5-20(15)10-2-3-12-11(6-10)19-13(21)7-22-12/h2-6,8H,7H2,1H3,(H,17,18)(H,19,21)
• InChIKey: JEEGCNRBPONEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.424681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04440752
• LogD (pH = 7.4): 0.46551183
• Log P: 0.47544995
• 摩尔折射率: 101.2989 cm^3
• 极化性: 31.083912 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.71
• LOG S: -2.81
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 2