5-tert-butyl-4-[(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 342404
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C(=O)CCc2c1cccc2
• Canonical SMILES: O=C1CCc2c(N1Cc1cc(oc1C(C)(C)C)C(=O)N)cccc2
• InChI: InChI=1S/C19H22N2O3/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/h4-7,10H,8-9,11H2,1-3H3,(H2,20,23)
• InChIKey: RBCMRBBRJHDZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(2-oxo-3,4-dihydroquinolin-1(2H)-yl)methyl]-2-furamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.725542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4811025
• LogD (pH = 7.4): 2.4811025
• Log P: 2.4811025
• 摩尔折射率: 91.9271 cm^3
• 极化性: 34.75002 Å^3
• 极化表面积: 76.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.06
• 极化表面积: 76.54 Å^2