2-butyl-5-[3-(methoxymethyl)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 488513
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N1CC(COC)CCC1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCCC(C1)COC
• InChI: InChI=1S/C19H26N2O3/c1-3-4-7-18-20-16-11-15(8-9-17(16)24-18)19(22)21-10-5-6-14(12-21)13-23-2/h8-9,11,14H,3-7,10,12-13H2,1-2H3
• InChIKey: GBWPJXJOHPSIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-[3-(methoxymethyl)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-[3-(methoxymethyl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-butyl-5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.793938
• LogD (pH = 7.4): 2.7939394
• Log P: 2.7939394
• Molar Refractivity: 93.0592 cm^3
• Polarizability: 36.799133 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.96
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3