N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 424830
• Molecular Formular: C32H33ClN2O5
• Molecular Mass: 561.06782
• Monoisotopic Mass: 560.20779985
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CC2OCCC2)cc2c1cc(cc2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cc1cc(OC)ccc1OC)CC1CCCO1
• InChI: InChI=1S/C32H33ClN2O5/c1-37-26-10-7-21(8-11-26)32-24(15-22-6-9-25(33)18-29(22)34-32)19-35(20-28-5-4-14-40-28)31(36)17-23-16-27(38-2)12-13-30(23)39-3/h6-13,15-16,18,28H,4-5,14,17,19-20H2,1-3H3
• InChIKey: MGIZRFMGPNVJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-2-(2,5-dimethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.7153854
• LogD (pH = 7.4): 5.7162166
• Log P: 5.716227
• Molar Refractivity: 154.7284 cm^3
• Polarizability: 62.80321 Å^3
• Polar Surface Area: 70.12 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: 5.92
• LOG S: -5.8
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 7