3-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 628484
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3ncc[nH]3)C2)C(=O)NCC)c(onc1CC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1[nH]ccn1)NC(=O)c1c(CC)noc1C
• InChI: InChI=1S/C18H26N6O3/c1-4-13-16(11(3)27-23-13)18(26)22-12-8-14(17(25)19-5-2)24(9-12)10-15-20-6-7-21-15/h6-7,12,14H,4-5,8-10H2,1-3H3,(H,19,25)(H,20,21)(H,22,26)/t12-,14+/m1/s1
• InChIKey: KDFCWVXTKLZJEJ-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: (4R)-N-ethyl-4-{[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]amino}-1-(1H-imidazol-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.551136
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0939484
• LogD (pH = 7.4): -0.47277156
• Log P: -0.44692814
• Molar Refractivity: 100.6207 cm^3
• Polarizability: 37.743168 Å^3
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.49
• LOG S: -2.81
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 7