4-oxo-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 355850
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCC1CN(C(C)C)CCO1
• Canonical SMILES: CC(N1CCOC(C1)CCNC(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H24N4O3/c1-12(2)22-9-10-25-13(11-22)7-8-19-18(24)16-20-15-6-4-3-5-14(15)17(23)21-16/h3-6,12-13H,7-11H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: BLPKMEPSGFNOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[2-(4-isopropylmorpholin-2-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-[2-(4-isopropylmorpholin-2-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.074534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3708054
• LogD (pH = 7.4): 0.22267605
• Log P: 0.32215574
• 摩尔折射率: 96.7003 cm^3
• 极化性: 36.116245 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.48
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5