5-(2,6-dimethylphenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 635127
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(C)cccc1C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H26N4O3/c1-14-7-6-8-15(2)21(14)28-13-16-11-19(25-29-16)22(27)26(3)12-20-17-9-4-5-10-18(17)23-24-20/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: YTPGBXIEMWJNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-dimethylphenoxy)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8616447
• LogD (pH = 7.4): 3.8617551
• Log P: 3.8617566
• Molar Refractivity: 112.327 cm^3
• Polarizability: 41.3777 Å^3
• Polar Surface Area: 84.25 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: 2.35
• LOG S: -4.08
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6