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

• ChemBase ID: 536981
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(cc(no1)C(C)C)C1c2c(NC(=O)C1)cc(NC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)NC(=O)CC2c1onc(c1)C(C)C
• InChI: InChI=1S/C18H21N3O4/c1-4-24-18(23)19-11-5-6-12-13(8-17(22)20-15(12)7-11)16-9-14(10(2)3)21-25-16/h5-7,9-10,13H,4,8H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: BPBLRHVNGDRZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7327337
• LogD (pH = 7.4): 2.732735
• Log P: 2.7327363
• Molar Refractivity: 95.2541 cm^3
• Polarizability: 34.798958 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -3.44
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5