N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}propanamide

• ChemBase ID: 611391
• Molecular Formular: C28H25ClN2O4
• Molecular Mass: 488.9621
• Monoisotopic Mass: 488.15028497
• SMILES: c1(nc2c(cc1CN(C(=O)CC)Cc1cc3c(OCO3)cc1)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1c1ccccc1OC)Cl)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H25ClN2O4/c1-3-27(32)31(15-18-8-11-25-26(12-18)35-17-34-25)16-20-13-19-9-10-21(29)14-23(19)30-28(20)22-6-4-5-7-24(22)33-2/h4-14H,3,15-17H2,1-2H3
• InChIKey: JQSWWYIEVVAVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.8267612
• LogD (pH = 7.4): 5.8268814
• Log P: 5.8268833
• Molar Refractivity: 133.8318 cm^3
• Polarizability: 54.75412 Å^3
• Polar Surface Area: 60.89 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 4.54
• LOG S: -4.63
• Polar Surface Area: 60.89 Å^2