N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 595964
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(oc(cc1)C)C(CNC(=O)CCc1nc2c(nc1O)cccc2)N(C)C
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C20H24N4O3/c1-13-8-10-18(27-13)17(24(2)3)12-21-19(25)11-9-16-20(26)23-15-7-5-4-6-14(15)22-16/h4-8,10,17H,9,11-12H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: FJAKSYLZIPQOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03569338
• LogD (pH = 7.4): 1.6290885
• Log P: 2.0256295
• 摩尔折射率: 101.791 cm^3
• 极化性: 40.505547 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.03
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7