N-methyl-N-(oxan-2-ylmethyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 388118
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(CC1OCCCC1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C24H28N2O3/c1-26(17-20-11-5-6-15-28-20)24(27)19-13-14-22-21(16-19)25-23(29-22)12-7-10-18-8-3-2-4-9-18/h2-4,8-9,13-14,16,20H,5-7,10-12,15,17H2,1H3
• InChIKey: CWLWOFGRTUQKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(oxan-2-ylmethyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-(oxan-2-ylmethyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-methyl-2-(3-phenylpropyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.327556
• LogD (pH = 7.4): 4.3275576
• Log P: 4.3275576
• Molar Refractivity: 112.8152 cm^3
• Polarizability: 44.48319 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.22
• LOG S: -5.61
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7