N-ethyl-2-[4-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 353304
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCN(CC(=O)NCC)CC1)cc2
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C18H23N5O3/c1-3-19-16(24)11-22-6-8-23(9-7-22)17(25)13-4-5-14-15(10-13)20-12-21(2)18(14)26/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,24)
• InChIKey: UQYMHYHWANUZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(3-methyl-4-oxoquinazoline-7-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(3-methyl-4-oxo-3,4-dihydro-7-quinazolinyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.028094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9148611
• LogD (pH = 7.4): -0.65940046
• Log P: -0.65494543
• 摩尔折射率: 100.2701 cm^3
• 极化性: 36.44293 Å^3
• 极化表面积: 85.32 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: -0.92
• LOG S: -2.33
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4