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

• ChemBase ID: 618872
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: c1(C(=O)N[C@H]2CN(C[C@@H]2CCC)C2CCOCC2)onc(c1)CC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1onc(c1)CC)C1CCOCC1
• InChI: InChI=1S/C18H29N3O3/c1-3-5-13-11-21(15-6-8-23-9-7-15)12-16(13)19-18(22)17-10-14(4-2)20-24-17/h10,13,15-16H,3-9,11-12H2,1-2H3,(H,19,22)/t13-,16-/m0/s1
• InChIKey: IDWUEDOKXIUBQN-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.580309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7022779
• LogD (pH = 7.4): -0.07651063
• Log P: 1.4605081
• Molar Refractivity: 93.2506 cm^3
• Polarizability: 35.64091 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -4.11
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6