N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide

• ChemBase ID: 535460
• Molecular Formular: C33H35N3O5S
• Molecular Mass: 585.7131
• Monoisotopic Mass: 585.22974224
• SMILES: c1(c(CN(C(=O)CCc2c(OC)cccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCc1ccccc1OC)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C33H35N3O5S/c1-38-29-6-4-3-5-24(29)9-12-32(37)36(20-23-7-11-30-31(17-23)41-22-40-30)21-26-18-25-8-10-27(42-2)19-28(25)34-33(26)35-13-15-39-16-14-35/h3-8,10-11,17-19H,9,12-16,20-22H2,1-2H3
• InChIKey: VUTAZJNSPAITHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.75021
• LogD (pH = 7.4): 5.8784375
• Log P: 5.8803535
• Molar Refractivity: 165.5343 cm^3
• Polarizability: 64.8686 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.33
• LOG S: -6.41
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 8