3-[1-(2-oxo-1,2-dihydroquinolin-4-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid

• ChemBase编号: 651919
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(C(=O)N(Cc2cnccc2)CCC(=O)O)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OC(=O)CCN(C(=O)c1cc(=O)[nH]c2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C19H17N3O4/c23-17-10-15(14-5-1-2-6-16(14)21-17)19(26)22(9-7-18(24)25)12-13-4-3-8-20-11-13/h1-6,8,10-11H,7,9,12H2,(H,21,23)(H,24,25)
• InChIKey: FNXSWUTVEHXDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-oxo-1,2-dihydroquinolin-4-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• IUPAC传统名: 3-[1-(2-oxo-1H-quinolin-4-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• 别名: N-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-N-(3-pyridinylmethyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 3.8071039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58621943
• LogD (pH = 7.4): -2.1833057
• Log P: 0.041954633
• 摩尔折射率: 96.1337 cm^3
• 极化性: 35.795532 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.01
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 6