N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 514334
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(nc2c(o1)cc(C(=O)NCc1n[nH]c(c1)C1CC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1oc2c(n1)ccc(c2)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C22H20N4O3/c1-28-17-4-2-3-15(9-17)22-24-18-8-7-14(10-20(18)29-22)21(27)23-12-16-11-19(26-25-16)13-5-6-13/h2-4,7-11,13H,5-6,12H2,1H3,(H,23,27)(H,25,26)
• InChIKey: MPKJLPXGAFJYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9946172
• LogD (pH = 7.4): 2.9947388
• Log P: 2.9947405
• Molar Refractivity: 118.3839 cm^3
• Polarizability: 42.41173 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.58
• LOG S: -6.13
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5