2-butyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 841307
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)NCC1CN(CC1)C(C)C)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-4-5-6-19-22-17-11-16(7-8-18(17)25-19)20(24)21-12-15-9-10-23(13-15)14(2)3/h7-8,11,14-15H,4-6,9-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: ICWOIDFMYKHXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-[(1-isopropyl-3-pyrrolidinyl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43184072
• LogD (pH = 7.4): 0.8163777
• Log P: 2.9646976
• Molar Refractivity: 99.7045 cm^3
• Polarizability: 39.482582 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.28
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4