6-methoxy-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 783697
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1oc2c(c1C)ccc(c2)OC)C(C)C
• InChI: InChI=1S/C19H26N2O4/c1-11(2)21-9-15(17(10-21)24-5)20-19(22)18-12(3)14-7-6-13(23-4)8-16(14)25-18/h6-8,11,15,17H,9-10H2,1-5H3,(H,20,22)/t15-,17-/m0/s1
• InChIKey: ITDBNSKSRJUGQD-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.163201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07093163
• LogD (pH = 7.4): 1.6523614
• Log P: 2.175498
• Molar Refractivity: 95.8575 cm^3
• Polarizability: 38.047813 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.78
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5