2-benzyl-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 829436
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: n1c(oc2c1cc(C(=O)N(CCCCN1CCOCC1)C)cc2)Cc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1)CCCCN1CCOCC1
• InChI: InChI=1S/C24H29N3O3/c1-26(11-5-6-12-27-13-15-29-16-14-27)24(28)20-9-10-22-21(18-20)25-23(30-22)17-19-7-3-2-4-8-19/h2-4,7-10,18H,5-6,11-17H2,1H3
• InChIKey: ZOBGQYAZJRDXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1275795
• LogD (pH = 7.4): 2.6863914
• Log P: 2.9527287
• Molar Refractivity: 117.3611 cm^3
• Polarizability: 46.08237 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.54
• LOG S: -3.27
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8