N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 513374
• Molecular Formular: C29H26ClN5O3
• Molecular Mass: 528.00144
• Monoisotopic Mass: 527.1724174
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)n1cccn1)Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C29H26ClN5O3/c30-24-7-4-22-17-23(28(32-27(22)18-24)33-12-15-37-16-13-33)19-34(20-26-3-1-14-38-26)29(36)21-5-8-25(9-6-21)35-11-2-10-31-35/h1-11,14,17-18H,12-13,15-16,19-20H2
• InChIKey: JGMDJPHKXGWGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• Synonyms: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.06387
• LogD (pH = 7.4): 5.1113095
• Log P: 5.11195
• Molar Refractivity: 147.4503 cm^3
• Polarizability: 56.906254 Å^3
• Polar Surface Area: 76.63 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: 5.07
• LOG S: -6.49
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 7