N-{3-[({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)amino]-4-methylphenyl}acetamide

• ChemBase ID: 314637
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1cc(NC(=O)C)ccc1C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)Nc1cc(ccc1C)NC(=O)C)C
• InChI: InChI=1S/C18H26N6O3/c1-12-6-7-15(21-14(3)25)10-16(12)22-18(26)20-13(2)17-23-19-11-24(17)8-5-9-27-4/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,21,25)(H2,20,22,26)
• InChIKey: HVKKDDPUODRRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)amino]-4-methylphenyl}acetamide
• IUPAC Traditional name: N-{3-[({1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}carbamoyl)amino]-4-methylphenyl}acetamide
• Synonyms: N-(3-{[({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)carbonyl]amino}-4-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.346496
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.37624955
• LogD (pH = 7.4): 0.37635902
• Log P: 0.3763609
• Molar Refractivity: 106.8087 cm^3
• Polarizability: 38.386543 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.87
• LOG S: -2.67
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 8