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

• ChemBase ID: 452803
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCCn1nncc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCCCn1nncc1
• InChI: InChI=1S/C16H22N6O3/c1-21(2)15(23)13-11-12(5-6-14(13)25-3)19-16(24)17-7-4-9-22-10-8-18-20-22/h5-6,8,10-11H,4,7,9H2,1-3H3,(H2,17,19,24)
• InChIKey: NMMAVVARSLFWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.830755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15006505
• LogD (pH = 7.4): 0.15007246
• Log P: 0.15007271
• Molar Refractivity: 106.0442 cm^3
• Polarizability: 34.660263 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -2.69
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7