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

• ChemBase ID: 568036
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: n1c(oc2c1cc(C(=O)NCC1OCCCC1)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C21H21ClN2O3/c22-16-7-4-14(5-8-16)11-20-24-18-12-15(6-9-19(18)27-20)21(25)23-13-17-3-1-2-10-26-17/h4-9,12,17H,1-3,10-11,13H2,(H,23,25)
• InChIKey: XBGJCVWTXRTHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.465763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8187878
• LogD (pH = 7.4): 3.8187885
• Log P: 3.8187888
• Molar Refractivity: 103.5213 cm^3
• Polarizability: 40.88937 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -6.16
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5