N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide

• ChemBase ID: 566756
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: c1(ncn(n1)CC)NC(=O)N1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C15H19N5O3/c1-3-20-10-16-14(18-20)17-15(21)19-8-13(9-19)23-12-6-4-5-11(7-12)22-2/h4-7,10,13H,3,8-9H2,1-2H3,(H,17,18,21)
• InChIKey: OXDLWJACVYDBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide
• IUPAC Traditional name: N-(1-ethyl-1,2,4-triazol-3-yl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide
• Synonyms: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(3-methoxyphenoxy)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.635107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4763173
• LogD (pH = 7.4): 1.4762937
• Log P: 1.4763176
• Molar Refractivity: 96.8798 cm^3
• Polarizability: 31.689075 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.45
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5