3-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 726275
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)C)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)Cn1cnc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C14H14N4O3/c1-9-3-4-11-10(5-9)14(19)18(8-15-11)6-13-16-12(7-20-2)17-21-13/h3-5,8H,6-7H2,1-2H3
• InChIKey: DIZXKCHOBLXEPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2960008
• LogD (pH = 7.4): 1.2970634
• Log P: 1.297077
• 摩尔折射率: 78.4708 cm^3
• 极化性: 27.746202 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.53
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4