7-ethoxy-4-(3-methyl-1,2-benzoxazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 779614
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c12NC(=O)CC(c1ccc(c2)OCC)c1cc2c(noc2cc1)C
• Canonical SMILES: CCOc1ccc2c(c1)NC(=O)CC2c1ccc2c(c1)c(C)no2
• InChI: InChI=1S/C19H18N2O3/c1-3-23-13-5-6-14-16(10-19(22)20-17(14)9-13)12-4-7-18-15(8-12)11(2)21-24-18/h4-9,16H,3,10H2,1-2H3,(H,20,22)
• InChIKey: FRAMNJFNMLVTOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-4-(3-methyl-1,2-benzoxazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-ethoxy-4-(3-methyl-1,2-benzoxazol-5-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-ethoxy-4-(3-methyl-1,2-benzisoxazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.65137
• LogD (pH = 7.4): 2.6513717
• Log P: 2.651372
• Molar Refractivity: 92.4025 cm^3
• Polarizability: 35.531467 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.19
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3