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

• ChemBase ID: 591435
• Molecular Formular: C16H21N5O4
• Molecular Mass: 347.36904
• Monoisotopic Mass: 347.15935418
• SMILES: n1c(noc1C)CN(C(=O)Nc1cc(C(=O)NC)ccc1OC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)C(=O)NC)Cc1noc(n1)C
• InChI: InChI=1S/C16H21N5O4/c1-5-21(9-14-18-10(2)25-20-14)16(23)19-12-8-11(15(22)17-3)6-7-13(12)24-4/h6-8H,5,9H2,1-4H3,(H,17,22)(H,19,23)
• InChIKey: DXLVUZICBVVNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.670229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.89561653
• LogD (pH = 7.4): 0.89559454
• Log P: 0.89561707
• Molar Refractivity: 93.7581 cm^3
• Polarizability: 33.80282 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.34
• LOG S: -3.33
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6