2-cyclohexyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 611593
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n1c(oc2c1ccc(C(=O)NCCCN1CCOCC1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCCCN1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c25-20(22-9-4-10-24-11-13-26-14-12-24)17-7-8-18-19(15-17)27-21(23-18)16-5-2-1-3-6-16/h7-8,15-16H,1-6,9-14H2,(H,22,25)
• InChIKey: AABUAGGGFADGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[3-(4-morpholinyl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -4.01

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.461639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0192362
• LogD (pH = 7.4): 2.3561754
• Log P: 2.4908526
• Molar Refractivity: 104.3001 cm^3
• Polarizability: 41.280754 Å^3
• Polar Surface Area: 67.6 Å^2