N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase ID: 719154
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(nc(on1)CCCC(=O)NCc1nc2c([nH]1)cc(c(c2)C)C)c1occc1
• Canonical SMILES: O=C(NCc1[nH]c2c(n1)cc(c(c2)C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H21N5O3/c1-12-9-14-15(10-13(12)2)23-17(22-14)11-21-18(26)6-3-7-19-24-20(25-28-19)16-5-4-8-27-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: GLTOJMWNRUZTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC Traditional name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.928812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9089413
• LogD (pH = 7.4): 3.2820408
• Log P: 3.2900496
• Molar Refractivity: 114.0625 cm^3
• Polarizability: 40.449722 Å^3
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.4
• LOG S: -4.01
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 7