N-[(3S,4R)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 709260
• Molecular Formular: C19H23ClN2O4
• Molecular Mass: 378.84992
• Monoisotopic Mass: 378.13463491
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1oc2c(c1)cc(cc2OC)Cl
• InChI: InChI=1S/C19H23ClN2O4/c1-4-5-12-9-22(10-15(12)21-11(2)23)19(24)17-7-13-6-14(20)8-16(25-3)18(13)26-17/h6-8,12,15H,4-5,9-10H2,1-3H3,(H,21,23)/t12-,15-/m1/s1
• InChIKey: BDXHOSYLWXHJPF-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.023273 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.739293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1352615
• LogD (pH = 7.4): 2.1352618
• Log P: 2.1352618
• Molar Refractivity: 98.495 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.29