8-methyl-3-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 326368
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: n1(c(=O)c2c(nc1)c(ccc2)C)Cc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)Cn1cnc2c(c1=O)cccc2C
• InChI: InChI=1S/C17H14N4O2/c1-10-3-2-4-12-15(10)18-9-21(16(12)22)8-11-5-6-13-14(7-11)20-17(23)19-13/h2-7,9H,8H2,1H3,(H2,19,20,23)
• InChIKey: QXFKIDKUTTZZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methyl-3-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]quinazolin-4-one
• 别名: 8-methyl-3-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 12.704735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.356845
• LogD (pH = 7.4): 2.3584533
• Log P: 2.358476
• 摩尔折射率: 91.3867 cm^3
• 极化性: 31.622314 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.95
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 2