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

• ChemBase ID: 634179
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: c1(c(CN(C(=O)CC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCCC1)SC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29N3O3S/c1-3-25(30)29(15-18-6-9-23-24(12-18)32-17-31-23)16-20-13-19-7-8-21(33-2)14-22(19)27-26(20)28-10-4-5-11-28/h6-9,12-14H,3-5,10-11,15-17H2,1-2H3
• InChIKey: PKXHCZPXRYYZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9414916
• LogD (pH = 7.4): 5.081821
• Log P: 5.08395
• Molar Refractivity: 132.8416 cm^3
• Polarizability: 52.06918 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.82
• LOG S: -5.69
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5