{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 863780
• Molecular Formular: C22H24ClN3O2
• Molecular Mass: 397.89786
• Monoisotopic Mass: 397.1557047
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN(Cc1ccncc1)CC1CCCO1)C
• InChI: InChI=1S/C22H24ClN3O2/c1-16-21(25-22(28-16)18-4-6-19(23)7-5-18)15-26(14-20-3-2-12-27-20)13-17-8-10-24-11-9-17/h4-11,20H,2-3,12-15H2,1H3
• InChIKey: LDVGEFGRTDJHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• Synonyms: 1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3416994
• LogD (pH = 7.4): 3.587866
• Log P: 3.6917717
• Molar Refractivity: 120.5544 cm^3
• Polarizability: 43.283073 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.61
• LOG S: -3.56
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7