3-(3-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 704538
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N(Cc2noc3c2CCCC3)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H22N4O3/c1-24(12-17-15-8-3-4-9-18(15)27-23-17)20(25)16-11-21-22-19(16)13-6-5-7-14(10-13)26-2/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: GFGDMFJFABJQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.606838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.837637
• LogD (pH = 7.4): 2.8373969
• Log P: 2.8376648
• Molar Refractivity: 102.8907 cm^3
• Polarizability: 39.183006 Å^3
• Polar Surface Area: 84.25 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: 1.65
• LOG S: -3.28
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5