2-[(3-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 468130
• Molecular Formular: C20H19ClN2O3
• Molecular Mass: 370.82946
• Monoisotopic Mass: 370.10842016
• SMILES: n1c(oc2c1ccc(C(=O)NCC1OCCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C20H19ClN2O3/c21-15-4-1-3-13(9-15)10-19-23-17-7-6-14(11-18(17)26-19)20(24)22-12-16-5-2-8-25-16/h1,3-4,6-7,9,11,16H,2,5,8,10,12H2,(H,22,24)
• InChIKey: QYRVUSBQTDMPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-(tetrahydro-2-furanylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3742175
• LogD (pH = 7.4): 3.37422
• Log P: 3.3742201
• Molar Refractivity: 98.9203 cm^3
• Polarizability: 39.050766 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: 4.11
• LOG S: -5.74
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5