methyl 3-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)-4-methylbenzoate

• ChemBase ID: 631743
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: n1c(noc1C)CN(C(=O)Nc1cc(C(=O)OC)ccc1C)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1C)C(=O)OC)Cc1noc(n1)C
• InChI: InChI=1S/C16H20N4O4/c1-5-20(9-14-17-11(3)24-19-14)16(22)18-13-8-12(15(21)23-4)7-6-10(13)2/h6-8H,5,9H2,1-4H3,(H,18,22)
• InChIKey: PYWPQEWMHCSJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)-4-methylbenzoate
• IUPAC Traditional name: methyl 3-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)-4-methylbenzoate
• Synonyms: methyl 3-[({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)amino]-4-methylbenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.123069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6337178
• LogD (pH = 7.4): 2.633717
• Log P: 2.633718
• Molar Refractivity: 90.3863 cm^3
• Polarizability: 32.7654 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -3.32
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6