N-[3-(morpholin-4-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 751573
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCCN1CCOCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C24H29N3O3/c28-24(25-12-5-13-27-14-16-29-17-15-27)20-10-11-22-21(18-20)26-23(30-22)9-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-11,18H,4-5,8-9,12-17H2,(H,25,28)
• InChIKey: FHTYBONVVYUKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[3-(4-morpholinyl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6272848
• LogD (pH = 7.4): 2.9656126
• Log P: 3.1008275
• Molar Refractivity: 117.0218 cm^3
• Polarizability: 46.00875 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -4.63
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 9