N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide

• ChemBase ID: 531521
• Molecular Formular: C29H32ClN3O3
• Molecular Mass: 506.03568
• Monoisotopic Mass: 505.21321958
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCN2C(=O)CCC2)cc2c1cc(cc2)Cl)c1cc(ccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)CCCN1CCCC1=O)c1cccc(c1)C
• InChI: InChI=1S/C29H32ClN3O3/c1-20-6-2-7-22(16-20)28-23(17-21-10-11-24(30)18-25(21)31-28)19-33(29(35)26-8-4-15-36-26)14-5-13-32-12-3-9-27(32)34/h2,6-7,10-11,16-18,26H,3-5,8-9,12-15,19H2,1H3
• InChIKey: FMCVZMUZBJPRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• Synonyms: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.908016
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.425208
• LogD (pH = 7.4): 4.425859
• Log P: 4.425867
• Molar Refractivity: 141.1941 cm^3
• Polarizability: 57.115875 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.96
• LOG S: -4.78
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8