2-[4-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)morpholin-3-yl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 818813
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1C(CC(=O)NCC(C)C)COCC1)cc2
• Canonical SMILES: CC(CNC(=O)CC1COCCN1C(=O)c1ccc2c(c1)ncn(c2=O)C)C
• InChI: InChI=1S/C20H26N4O4/c1-13(2)10-21-18(25)9-15-11-28-7-6-24(15)19(26)14-4-5-16-17(8-14)22-12-23(3)20(16)27/h4-5,8,12-13,15H,6-7,9-11H2,1-3H3,(H,21,25)
• InChIKey: SSZYBYUNXNYCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)morpholin-3-yl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[4-(3-methyl-4-oxoquinazoline-7-carbonyl)morpholin-3-yl]-N-(2-methylpropyl)acetamide
• 别名: N-isobutyl-2-{4-[(3-methyl-4-oxo-3,4-dihydro-7-quinazolinyl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.14979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46336922
• LogD (pH = 7.4): 0.46370527
• Log P: 0.46370956
• 摩尔折射率: 106.6597 cm^3
• 极化性: 39.304188 Å^3
• 极化表面积: 91.31 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: 1
• Log P: -1.3
• LOG S: -2.22
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5