2-cyclopropyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 626654
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(nc2c(o1)cc(C(=O)NCCN1CC(c3ccccc3)CCC1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c28-23(19-10-11-21-22(15-19)29-24(26-21)18-8-9-18)25-12-14-27-13-4-7-20(16-27)17-5-2-1-3-6-17/h1-3,5-6,10-11,15,18,20H,4,7-9,12-14,16H2,(H,25,28)
• InChIKey: GZBBJRPZWHFNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[2-(3-phenyl-1-piperidinyl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0169591
• LogD (pH = 7.4): 2.79106
• Log P: 3.6648302
• Molar Refractivity: 113.2658 cm^3
• Polarizability: 44.595257 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -5.59
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6