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

• ChemBase ID: 780146
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(NC(=O)c2cc(CN(C3CC(OCC3)(C)C)C)ccc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1NC(=O)c1cccc(c1)CN(C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-25-19(21-14-22-25)23-18(26)16-8-6-7-15(11-16)13-24(4)17-9-10-27-20(2,3)12-17/h6-8,11,14,17H,5,9-10,12-13H2,1-4H3,(H,21,22,23,26)
• InChIKey: CGIRLOZADDMZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.686332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7625145
• LogD (pH = 7.4): 0.8224452
• Log P: 2.4472635
• Molar Refractivity: 119.9661 cm^3
• Polarizability: 40.532578 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.73
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6