2-butyl-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 362368
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)NCC1(CN(CC1)C)C)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCC1(C)CCN(C1)C
• InChI: InChI=1S/C19H27N3O2/c1-4-5-6-17-21-15-11-14(7-8-16(15)24-17)18(23)20-12-19(2)9-10-22(3)13-19/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H,20,23)
• InChIKey: WFQGFQGLJKBZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43766004
• LogD (pH = 7.4): 1.2174064
• Log P: 2.6836662
• Molar Refractivity: 94.88 cm^3
• Polarizability: 37.63881 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.84
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4