N-ethyl-2-{[2-(pyridin-3-yl)quinolin-4-yl]formamido}propanamide

• ChemBase编号: 756511
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnccc1)NC(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(NC(=O)c1cc(nc2c1cccc2)c1cccnc1)C
• InChI: InChI=1S/C20H20N4O2/c1-3-22-19(25)13(2)23-20(26)16-11-18(14-7-6-10-21-12-14)24-17-9-5-4-8-15(16)17/h4-13H,3H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: IJUCELRPTHGELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{[2-(pyridin-3-yl)quinolin-4-yl]formamido}propanamide
• IUPAC传统名: N-ethyl-2-{[2-(pyridin-3-yl)quinolin-4-yl]formamido}propanamide
• 别名: N-[2-(ethylamino)-1-methyl-2-oxoethyl]-2-pyridin-3-ylquinoline-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.983797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8175882
• LogD (pH = 7.4): 1.8406056
• Log P: 1.840909
• 摩尔折射率: 98.6077 cm^3
• 极化性: 40.27821 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5