3-[(1-ethyl-1H-imidazol-2-yl)methyl]-7,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 646064
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1Cn1cnc2c(c1=O)ccc(c2C)C
• InChI: InChI=1S/C16H18N4O/c1-4-19-8-7-17-14(19)9-20-10-18-15-12(3)11(2)5-6-13(15)16(20)21/h5-8,10H,4,9H2,1-3H3
• InChIKey: BCYTWHVGXCRPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-imidazol-2-yl)methyl]-7,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(1-ethylimidazol-2-yl)methyl]-7,8-dimethylquinazolin-4-one
• 别名: 3-[(1-ethyl-1H-imidazol-2-yl)methyl]-7,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.279402
• LogD (pH = 7.4): 2.0980854
• Log P: 2.2349143
• 摩尔折射率: 84.4182 cm^3
• 极化性: 30.36099 Å^3
• 极化表面积: 50.49 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: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.63
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3