N,N-diethyl-1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide

• ChemBase ID: 341333
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c1(nc2c(o1)cc(C(=O)N1CC(C(=O)N(CC)CC)CCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)c1cccc(c1)OC)CC
• InChI: InChI=1S/C25H29N3O4/c1-4-27(5-2)25(30)19-9-7-13-28(16-19)24(29)18-11-12-21-22(15-18)32-23(26-21)17-8-6-10-20(14-17)31-3/h6,8,10-12,14-15,19H,4-5,7,9,13,16H2,1-3H3
• InChIKey: SIQUNIWHHDZQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-{[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0679991
• LogD (pH = 7.4): 3.0680003
• Log P: 3.0680003
• Molar Refractivity: 132.5004 cm^3
• Polarizability: 48.35048 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.8
• LOG S: -4.39
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3