N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 622415
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O5/c1-27-17-7-4-8-18(12-17)28-15-19-13-20(23-29-19)21(26)22-9-5-11-24-10-3-2-6-16(24)14-25/h4,7-8,12-13,16,25H,2-3,5-6,9-11,14-15H2,1H3,(H,22,26)
• InChIKey: SHQYHFQWGAGWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-{3-[2-(hydroxymethyl)-1-piperidinyl]propyl}-5-[(3-methoxyphenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179664
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7163558
• LogD (pH = 7.4): -0.07526318
• Log P: 1.4257251
• Molar Refractivity: 109.5086 cm^3
• Polarizability: 41.81557 Å^3
• Polar Surface Area: 97.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.65
• LOG S: -3.3
• Polar Surface Area: 97.06 Å^2
• Rotatable Bonds: 9