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

• ChemBase ID: 454159
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc(c(c1)C(=O)NC)OC
• InChI: InChI=1S/C16H22N6O3/c1-4-7-22-10-19-21-14(22)9-18-16(24)20-11-5-6-13(25-3)12(8-11)15(23)17-2/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,23)(H2,18,20,24)
• InChIKey: KFAQLJXTGHGCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.439551
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1606624
• LogD (pH = 7.4): -0.16054574
• Log P: -0.16054389
• Molar Refractivity: 96.2126 cm^3
• Polarizability: 34.5859 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.02
• LOG S: -3.05
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 7