N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 615561
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCC1ON=C(C1)CC)cc2
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C16H18N4O3/c1-3-11-7-12(23-19-11)8-17-15(21)10-4-5-13-14(6-10)18-9-20(2)16(13)22/h4-6,9,12H,3,7-8H2,1-2H3,(H,17,21)
• InChIKey: NACJVLLTSKOYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.922602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0405642
• LogD (pH = 7.4): 1.0435362
• Log P: 1.0435742
• 摩尔折射率: 86.7384 cm^3
• 极化性: 31.452919 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.05
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 4