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

• ChemBase ID: 726853
• Molecular Formular: C17H23N5O4
• Molecular Mass: 361.39562
• Monoisotopic Mass: 361.17500424
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1OC)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)C(=O)NC)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H23N5O4/c1-5-14-20-21-15(26-14)10-22(6-2)17(24)19-12-9-11(16(23)18-3)7-8-13(12)25-4/h7-9H,5-6,10H2,1-4H3,(H,18,23)(H,19,24)
• InChIKey: AWLPSSILPHGCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.66826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20089512
• LogD (pH = 7.4): 0.20087345
• Log P: 0.2008957
• Molar Refractivity: 98.5108 cm^3
• Polarizability: 35.628887 Å^3
• Polar Surface Area: 109.59 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: 0.88
• LOG S: -2.59
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 7