N-(2-methoxyethyl)-2-methyl-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 683053
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: n1nc([nH]c1CCNC(=O)Nc1c(c(C(=O)NCCOC)ccc1)C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C17H24N6O3/c1-11-13(16(24)18-9-10-26-3)5-4-6-14(11)21-17(25)19-8-7-15-20-12(2)22-23-15/h4-6H,7-10H2,1-3H3,(H,18,24)(H2,19,21,25)(H,20,22,23)
• InChIKey: HCZGTFFKWDEMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-methyl-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-methyl-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: N-(2-methoxyethyl)-2-methyl-3-[({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655442
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.2803164
• LogD (pH = 7.4): -0.27958
• Log P: -0.2793557
• Molar Refractivity: 100.8049 cm^3
• Polarizability: 36.361885 Å^3
• Polar Surface Area: 121.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.18
• LOG S: -3.29
• Polar Surface Area: 121.03 Å^2
• Rotatable Bonds: 8