N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 514415
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c1(nc2c(o1)cc(C(=O)NCCN1C(CO)CCCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc2c(c1)oc(n2)c1cccc(c1)OC
• InChI: InChI=1S/C23H27N3O4/c1-29-19-7-4-5-17(13-19)23-25-20-9-8-16(14-21(20)30-23)22(28)24-10-12-26-11-3-2-6-18(26)15-27/h4-5,7-9,13-14,18,27H,2-3,6,10-12,15H2,1H3,(H,24,28)
• InChIKey: UWEQHSIJOBKSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.06316124
• LogD (pH = 7.4): 1.8235308
• Log P: 2.4999564
• Molar Refractivity: 124.3866 cm^3
• Polarizability: 45.605854 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.83
• LOG S: -4.06
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6