methyl N-[2-oxo-4-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinolin-7-yl]carbamate

• ChemBase ID: 498516
• Molecular Formular: C20H22N2O6
• Molecular Mass: 386.39848
• Monoisotopic Mass: 386.14778643
• SMILES: C1(c2c(cc(c(c2)OC)OC)OC)c2c(NC(=O)C1)cc(NC(=O)OC)cc2
• Canonical SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CC2c1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C20H22N2O6/c1-25-16-10-18(27-3)17(26-2)8-14(16)13-9-19(23)22-15-7-11(5-6-12(13)15)21-20(24)28-4/h5-8,10,13H,9H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: ZGURETQJUSUHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[2-oxo-4-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinolin-7-yl]carbamate
• IUPAC Traditional name: methyl N-[2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-quinolin-7-yl]carbamate
• Synonyms: methyl [2-oxo-4-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinolin-7-yl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.825343
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3214295
• LogD (pH = 7.4): 2.321428
• Log P: 2.3214297
• Molar Refractivity: 104.7057 cm^3
• Polarizability: 39.08846 Å^3
• Polar Surface Area: 95.12 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: 1.57
• LOG S: -3.36
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 6