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

• ChemBase ID: 582889
• Molecular Formular: C28H31N3O4S
• Molecular Mass: 505.62844
• Monoisotopic Mass: 505.20352749
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CC2OCCC2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C28H31N3O4S/c1-36-23-8-6-19-13-21(27(29-24(19)15-23)30-10-2-3-11-30)16-31(17-22-5-4-12-33-22)28(32)20-7-9-25-26(14-20)35-18-34-25/h6-9,13-15,22H,2-5,10-12,16-18H2,1H3
• InChIKey: ZZWZHZAUHRKNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.7892466
• LogD (pH = 7.4): 4.9295754
• Log P: 4.9317045
• Molar Refractivity: 142.5273 cm^3
• Polarizability: 55.493587 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.51
• LOG S: -5.56
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 6