2-butyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 741311
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCC)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C22H24N2O4/c1-3-4-9-21-23-17-12-15(10-11-18(17)28-21)22(25)24-13-16(14-24)27-20-8-6-5-7-19(20)26-2/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3
• InChIKey: CKTKJKMWOHUTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-butyl-5-{[3-(2-methoxyphenoxy)azetidin-1-yl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7052147
• LogD (pH = 7.4): 3.7052162
• Log P: 3.7052162
• Molar Refractivity: 104.5811 cm^3
• Polarizability: 41.531715 Å^3
• Polar Surface Area: 64.8 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: 2.74
• LOG S: -4.31
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 7