N-{2-methoxy-5-[4-(1H-1,2,4-triazol-1-yl)butanamido]phenyl}furan-2-carboxamide

• ChemBase ID: 491712
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: C(=O)(Nc1cc(NC(=O)CCCn2ncnc2)ccc1OC)c1occc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccco1)NC(=O)CCCn1cncn1
• InChI: InChI=1S/C18H19N5O4/c1-26-15-7-6-13(10-14(15)22-18(25)16-4-3-9-27-16)21-17(24)5-2-8-23-12-19-11-20-23/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,21,24)(H,22,25)
• InChIKey: VXIDNSOWDFXWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methoxy-5-[4-(1H-1,2,4-triazol-1-yl)butanamido]phenyl}furan-2-carboxamide
• IUPAC Traditional name: N-{2-methoxy-5-[4-(1,2,4-triazol-1-yl)butanamido]phenyl}furan-2-carboxamide
• Synonyms: N-(2-methoxy-5-{[4-(1H-1,2,4-triazol-1-yl)butanoyl]amino}phenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.904663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1467588
• LogD (pH = 7.4): 1.1468734
• Log P: 1.1470056
• Molar Refractivity: 112.3394 cm^3
• Polarizability: 36.492165 Å^3
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.43
• LOG S: -2.27
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 8