N-butyl-N-(furan-2-ylmethyl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase ID: 700063
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCn1cnc2c(c1=O)cccc2)Cc1ccco1
• InChI: InChI=1S/C20H23N3O3/c1-2-3-11-22(14-16-7-6-13-26-16)19(24)10-12-23-15-21-18-9-5-4-8-17(18)20(23)25/h4-9,13,15H,2-3,10-12,14H2,1H3
• InChIKey: OCXAMJYMRJKXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(furan-2-ylmethyl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC Traditional name: N-butyl-N-(furan-2-ylmethyl)-3-(4-oxoquinazolin-3-yl)propanamide
• Synonyms: N-butyl-N-(2-furylmethyl)-3-(4-oxoquinazolin-3(4H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4100375
• LogD (pH = 7.4): 2.412412
• Log P: 2.4124422
• Molar Refractivity: 101.0728 cm^3
• Polarizability: 37.388893 Å^3
• Polar Surface Area: 66.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -4.16
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 8