4-(furan-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide

• ChemBase ID: 447208
• Molecular Formular: C22H18N2O2
• Molecular Mass: 342.39052
• Monoisotopic Mass: 342.13682783
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1ccc(c2occc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1ccco1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H18N2O2/c1-24(15-19-5-2-4-18-14-23-12-11-20(18)19)22(25)17-9-7-16(8-10-17)21-6-3-13-26-21/h2-14H,15H2,1H3
• InChIKey: GICZKDDIBQNFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• IUPAC Traditional name: 4-(furan-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• Synonyms: 4-(2-furyl)-N-(5-isoquinolinylmethyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3654292
• LogD (pH = 7.4): 3.473369
• Log P: 3.4749877
• Molar Refractivity: 101.3628 cm^3
• Polarizability: 40.943443 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -4.18
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4