N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 328760
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C28H31N3O5/c1-33-22-8-6-19-13-21(27(29-24(19)15-22)30-10-2-3-11-30)16-31(17-23-5-4-12-34-23)28(32)20-7-9-25-26(14-20)36-18-35-25/h6-9,13-15,23H,2-5,10-12,16-18H2,1H3
• InChIKey: HUEZKCPBEOTXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.6364863
• LogD (pH = 7.4): 4.133397
• Log P: 4.1458163
• Molar Refractivity: 136.2316 cm^3
• Polarizability: 53.126453 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.24
• LOG S: -4.55
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 6