3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 795454
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)C)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1Cn1cnc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C16H18N4O2/c1-12-3-4-15-14(7-12)16(21)20(11-18-15)9-13-8-17-10-19(13)5-6-22-2/h3-4,7-8,10-11H,5-6,9H2,1-2H3
• InChIKey: UTNZFULLGDJVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-6-methylquinazolin-4-one
• 别名: 3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6912285
• LogD (pH = 7.4): 1.133492
• Log P: 1.164544
• 摩尔折射率: 86.2224 cm^3
• 极化性: 31.14279 Å^3
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.74
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 5