ethyl N-{4-[2-(methoxymethyl)pyrimidin-5-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}carbamate

• ChemBase ID: 545435
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)OCC)c1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)C1CC(=O)Nc2c1ccc(c2)NC(=O)OCC
• InChI: InChI=1S/C18H20N4O4/c1-3-26-18(24)21-12-4-5-13-14(7-17(23)22-15(13)6-12)11-8-19-16(10-25-2)20-9-11/h4-6,8-9,14H,3,7,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: JNJJNMUZRNISPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{4-[2-(methoxymethyl)pyrimidin-5-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}carbamate
• IUPAC Traditional name: ethyl N-{4-[2-(methoxymethyl)pyrimidin-5-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl}carbamate
• Synonyms: ethyl {4-[2-(methoxymethyl)pyrimidin-5-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.817221
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.665647
• LogD (pH = 7.4): 1.6656468
• Log P: 1.6656485
• Molar Refractivity: 97.8068 cm^3
• Polarizability: 35.957047 Å^3
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.18
• LOG S: -3.26
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 6