2-ethyl-4-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-5-carboxamide

• ChemBase ID: 735536
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCOCC2)C(C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)C1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c1-5-17-20-13(4)18(25-17)19(23)21-16-11-22(10-15(16)12(2)3)14-6-8-24-9-7-14/h12,14-16H,5-11H2,1-4H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: VAVIPXPCDBISIY-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2636733
• LogD (pH = 7.4): -0.74341583
• Log P: 1.0033692
• Molar Refractivity: 96.9063 cm^3
• Polarizability: 37.401066 Å^3
• Polar Surface Area: 67.6 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: 2.62
• LOG S: -3.99
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5