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

• ChemBase编号: 439734
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1nc(on1)CC(C)C)CC)cc2
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)ncn(c2=O)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H23N5O3/c1-5-24(10-16-21-17(27-22-16)8-12(2)3)18(25)13-6-7-14-15(9-13)20-11-23(4)19(14)26/h6-7,9,11-12H,5,8,10H2,1-4H3
• InChIKey: DILOUCUSDYZDPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0022728
• LogD (pH = 7.4): 2.002606
• Log P: 2.0026102
• 摩尔折射率: 104.3731 cm^3
• 极化性: 37.232124 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6