3-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 843796
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1cc2c(c(=O)n(cn2)C)cc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccc2c(c1)ncn(c2=O)C)C)C
• InChI: InChI=1S/C18H21N5O3/c1-10(2)7-15-21-17(26-22-15)11(3)20-16(24)12-5-6-13-14(8-12)19-9-23(4)18(13)25/h5-6,8-11H,7H2,1-4H3,(H,20,24)
• InChIKey: AJCNCAGJKWOQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-oxoquinazoline-7-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.603455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9413921
• LogD (pH = 7.4): 1.9417305
• Log P: 1.941735
• 摩尔折射率: 99.2217 cm^3
• 极化性: 35.40137 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.46
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5