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

• ChemBase ID: 328375
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(C(=O)NC)c(cc1)OC)CC(C)C
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C18H26N6O3/c1-11(2)8-14(16-20-10-21-24(16)4)23-18(26)22-12-6-7-15(27-5)13(9-12)17(25)19-3/h6-7,9-11,14H,8H2,1-5H3,(H,19,25)(H2,22,23,26)
• InChIKey: YQUQDYCPLQBWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.42785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3795451
• LogD (pH = 7.4): 1.3795853
• Log P: 1.3795862
• Molar Refractivity: 115.1173 cm^3
• Polarizability: 38.238903 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: 0.71
• LOG S: -2.54
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 7