(2S,4S)-1-[(2E)-but-2-en-1-yl]-N-ethyl-4-(7-methyl-1-benzofuran-2-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 598424
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N[C@H]1C[C@H](N(C1)C/C=C/C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C=C/C)NC(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C21H27N3O3/c1-4-6-10-24-13-16(12-17(24)20(25)22-5-2)23-21(26)18-11-15-9-7-8-14(3)19(15)27-18/h4,6-9,11,16-17H,5,10,12-13H2,1-3H3,(H,22,25)(H,23,26)/b6-4+/t16-,17-/m0/s1
• InChIKey: FXQZAEFMQMYWCX-XQTSXYSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2E)-but-2-en-1-yl]-N-ethyl-4-(7-methyl-1-benzofuran-2-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2E)-but-2-en-1-yl]-N-ethyl-4-(7-methyl-1-benzofuran-2-amido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-[(2E)-but-2-en-1-yl]-N-ethyl-4-{[(7-methyl-1-benzofuran-2-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.649084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3922592
• LogD (pH = 7.4): 2.1604674
• Log P: 2.1883204
• Molar Refractivity: 106.5122 cm^3
• Polarizability: 41.333035 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.12
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6