3-(furan-2-yl)-3-[(2,3,6-trimethylquinolin-4-yl)formamido]propanoic acid

• ChemBase编号: 528268
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC(CC(=O)O)c1occc1
• Canonical SMILES: OC(=O)CC(c1ccco1)NC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H20N2O4/c1-11-6-7-15-14(9-11)19(12(2)13(3)21-15)20(25)22-16(10-18(23)24)17-5-4-8-26-17/h4-9,16H,10H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: VTCWQPQQDSUJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-3-[(2,3,6-trimethylquinolin-4-yl)formamido]propanoic acid
• IUPAC传统名: 3-(furan-2-yl)-3-[(2,3,6-trimethylquinolin-4-yl)formamido]propanoic acid
• 别名: 3-(2-furyl)-3-{[(2,3,6-trimethyl-4-quinolinyl)carbonyl]amino}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.655595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7961606
• LogD (pH = 7.4): 0.058366302
• Log P: 2.4523575
• 摩尔折射率: 96.086 cm^3
• 极化性: 37.561523 Å^3
• 极化表面积: 92.43 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: 2
• Log P: 3.41
• LOG S: -4.68
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5