6-methoxy-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 346892
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)OC)Cc1nc(c[nH]1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)n(cn2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C14H14N4O2/c1-9-6-15-13(17-9)7-18-8-16-12-4-3-10(20-2)5-11(12)14(18)19/h3-6,8H,7H2,1-2H3,(H,15,17)
• InChIKey: WCESQAPKQGGUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-methoxy-3-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4-one
• 别名: 6-methoxy-3-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.988655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6616812
• LogD (pH = 7.4): 0.4439172
• Log P: 0.6012863
• 摩尔折射率: 75.7452 cm^3
• 极化性: 27.537085 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.71
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3