2-butyl-N-[3-(methylsulfanyl)propyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 518906
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)NCCCSC)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCCCSC
• InChI: InChI=1S/C16H22N2O2S/c1-3-4-6-15-18-13-11-12(7-8-14(13)20-15)16(19)17-9-5-10-21-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,19)
• InChIKey: LBOYEETZYZFHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-[3-(methylsulfanyl)propyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-[3-(methylsulfanyl)propyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-[3-(methylthio)propyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1151545
• LogD (pH = 7.4): 3.115156
• Log P: 3.115156
• Molar Refractivity: 86.8051 cm^3
• Polarizability: 34.372704 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -5.22
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5