N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)oxolane-2-carboxamide

• ChemBase ID: 317177
• Molecular Formular: C24H26ClN3O3
• Molecular Mass: 439.93454
• Monoisotopic Mass: 439.16626939
• SMILES: c1(c(CN(C(=O)C2OCCC2)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C24H26ClN3O3/c25-19-8-7-17-13-18(23(26-21(17)14-19)27-9-1-2-10-27)15-28(16-20-5-3-11-30-20)24(29)22-6-4-12-31-22/h3,5,7-8,11,13-14,22H,1-2,4,6,9-10,12,15-16H2
• InChIKey: BQINGJUOQVUSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)oxolane-2-carboxamide
• Synonyms: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.844234
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1868205
• LogD (pH = 7.4): 4.239176
• Log P: 4.239887
• Molar Refractivity: 120.6243 cm^3
• Polarizability: 47.093945 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.83
• LOG S: -5.07
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6