5-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase ID: 746385
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(nnn(c1)Cc1oc(C(=O)NC)cc1)c1cc2c(cc1OC)CCC2
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nnc(c1)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C19H20N4O3/c1-20-19(24)17-7-6-14(26-17)10-23-11-16(21-22-23)15-8-12-4-3-5-13(12)9-18(15)25-2/h6-9,11H,3-5,10H2,1-2H3,(H,20,24)
• InChIKey: YDSJNLBMDPEOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• Synonyms: 5-{[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6823566
• LogD (pH = 7.4): 2.682357
• Log P: 2.6823573
• Molar Refractivity: 108.2831 cm^3
• Polarizability: 37.2791 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.33
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5