N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 572411
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N[C@@H]1[C@H](CN(C1)CC)OC
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1oc2c(c1C)ccc(c2)C)CC
• InChI: InChI=1S/C18H24N2O3/c1-5-20-9-14(16(10-20)22-4)19-18(21)17-12(3)13-7-6-11(2)8-15(13)23-17/h6-8,14,16H,5,9-10H2,1-4H3,(H,19,21)/t14-,16-/m0/s1
• InChIKey: FAPQBUFMRUIHDK-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(3S*,4S*)-1-ethyl-4-methoxy-3-pyrrolidinyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43060723
• LogD (pH = 7.4): 2.0712912
• Log P: 2.4300156
• Molar Refractivity: 90.0167 cm^3
• Polarizability: 35.452404 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.79
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4