5-tert-butyl-4-[(2-oxo-1,2-dihydroquinolin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 647259
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)Cn1c(=O)ccc2c1cccc2
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C19H20N2O3/c1-19(2,3)17-13(10-15(24-17)18(20)23)11-21-14-7-5-4-6-12(14)8-9-16(21)22/h4-10H,11H2,1-3H3,(H2,20,23)
• InChIKey: NYAPRMDWQWUORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(2-oxo-1,2-dihydroquinolin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(2-oxoquinolin-1-yl)methyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(2-oxoquinolin-1(2H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.725509
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5616257
• LogD (pH = 7.4): 2.561626
• Log P: 2.561626
• 摩尔折射率: 93.0204 cm^3
• 极化性: 34.578846 Å^3
• 极化表面积: 76.54 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.86
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 4