5-(1H-imidazol-1-ylmethyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 647872
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1oc(cc1)Cn1cncc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cncc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H19N5O3/c1-11(2)15-18-14(19-24-15)9-20(3)16(22)13-5-4-12(23-13)8-21-7-6-17-10-21/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: BTHCSSXWOLIYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylfuran-2-carboxamide
• Synonyms: 5-(1H-imidazol-1-ylmethyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6981887
• LogD (pH = 7.4): 1.2710441
• Log P: 1.339203
• Molar Refractivity: 88.0438 cm^3
• Polarizability: 32.13638 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.22
• LOG S: -3.1
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 6