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

• ChemBase ID: 598789
• Molecular Formular: C30H23ClN2O5
• Molecular Mass: 526.96702
• Monoisotopic Mass: 526.12954953
• SMILES: c1(nc2c(cc1CN(C(=O)c1cocc1)Cc1cc3c(OCO3)cc1)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN(C(=O)c1ccoc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H23ClN2O5/c1-35-26-5-3-2-4-24(26)29-22(13-20-7-8-23(31)14-25(20)32-29)16-33(30(34)21-10-11-36-17-21)15-19-6-9-27-28(12-19)38-18-37-27/h2-14,17H,15-16,18H2,1H3
• InChIKey: LRMJVQWPBKOIFA-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}furan-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}furan-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.1206455
• LogD (pH = 7.4): 6.1207657
• Log P: 6.120767
• Molar Refractivity: 142.3888 cm^3
• Polarizability: 57.30186 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.59
• LOG S: -6.22
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 6