(2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 461405
• Molecular Formular: C23H24N6O2
• Molecular Mass: 416.47566
• Monoisotopic Mass: 416.19607404
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C/C=C/c1ccccc1)n1cnnn1)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C23H24N6O2/c30-23(25-20-9-8-18-14-31-15-19(18)11-20)22-12-21(29-16-24-26-27-29)13-28(22)10-4-7-17-5-2-1-3-6-17/h1-9,11,16,21-22H,10,12-15H2,(H,25,30)/b7-4+/t21-,22+/m1/s1
• InChIKey: VQHFXLOZJLJNMK-LNXRDCKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[(2E)-3-phenyl-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242985
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1598449
• LogD (pH = 7.4): 2.3224096
• Log P: 2.4051924
• Molar Refractivity: 133.2804 cm^3
• Polarizability: 44.776066 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.62
• LOG S: -3.96
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6