N-butyl-5-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}furan-2-carboxamide

• ChemBase ID: 461927
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: o1c(C(=O)NCCCC)ccc1c1cc(c(NC(=O)NCC)cc1)OC
• Canonical SMILES: CCCCNC(=O)c1ccc(o1)c1ccc(c(c1)OC)NC(=O)NCC
• InChI: InChI=1S/C19H25N3O4/c1-4-6-11-21-18(23)16-10-9-15(26-16)13-7-8-14(17(12-13)25-3)22-19(24)20-5-2/h7-10,12H,4-6,11H2,1-3H3,(H,21,23)(H2,20,22,24)
• InChIKey: GDMCGZCLJACCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-5-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}furan-2-carboxamide
• IUPAC Traditional name: N-butyl-5-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}furan-2-carboxamide
• Synonyms: N-butyl-5-(4-{[(ethylamino)carbonyl]amino}-3-methoxyphenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.822674
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3259118
• LogD (pH = 7.4): 2.3258963
• Log P: 2.325912
• Molar Refractivity: 100.9595 cm^3
• Polarizability: 38.728832 Å^3
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.09
• LOG S: -4.46
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 8