N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 822100
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(C(N2CCOCC2)CNC(=O)c2c(c3nc[nH]n3)cccc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C20H23N5O3/c1-14-6-7-18(28-14)17(25-8-10-27-11-9-25)12-21-20(26)16-5-3-2-4-15(16)19-22-13-23-24-19/h2-7,13,17H,8-12H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: ODYDASCBGANKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.830008
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2644794
• LogD (pH = 7.4): 1.65892
• Log P: 1.6832535
• Molar Refractivity: 117.2227 cm^3
• Polarizability: 40.14025 Å^3
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.06
• LOG S: -3.34
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 6