2-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 568648
• Molecular Formular: C23H25ClN2O3
• Molecular Mass: 412.9092
• Monoisotopic Mass: 412.15537035
• SMILES: n1c(oc2c1cc(C(=O)N(CCC1CCOCC1)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C23H25ClN2O3/c1-26(11-8-16-9-12-28-13-10-16)23(27)18-4-7-21-20(15-18)25-22(29-21)14-17-2-5-19(24)6-3-17/h2-7,15-16H,8-14H2,1H3
• InChIKey: DXUDEHZAMDXFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(4-chlorobenzyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.9677079
• LogD (pH = 7.4): 3.9677088
• Log P: 3.9677088
• Molar Refractivity: 113.5338 cm^3
• Polarizability: 44.569473 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.51
• LOG S: -5.45
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4