N-ethyl-N-(4-hydroxybutyl)-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 851042
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)CCCn1cnc2c(c1=O)cccc2)CC
• InChI: InChI=1S/C18H25N3O3/c1-2-20(11-5-6-13-22)17(23)10-7-12-21-14-19-16-9-4-3-8-15(16)18(21)24/h3-4,8-9,14,22H,2,5-7,10-13H2,1H3
• InChIKey: VSGARCHHCGNNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(4-hydroxybutyl)-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-ethyl-N-(4-hydroxybutyl)-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-ethyl-N-(4-hydroxybutyl)-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8344542
• LogD (pH = 7.4): 0.836487
• Log P: 0.836513
• 摩尔折射率: 95.5016 cm^3
• 极化性: 35.238342 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.06
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 9