N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide

• ChemBase ID: 371708
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: n1c(cc(o1)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)Cl
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H19ClN2O2/c15-13-8-10(19-17-13)5-7-14(18)16-12-6-4-9-2-1-3-11(9)12/h8-9,11-12H,1-7H2,(H,16,18)/t9-,11-,12-/m0/s1
• InChIKey: NMIAZLNENYSRLA-DLOVCJGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide
• Synonyms: 3-(3-chloroisoxazol-5-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.264212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4126935
• LogD (pH = 7.4): 2.4126937
• Log P: 2.4126937
• Molar Refractivity: 74.2573 cm^3
• Polarizability: 28.329119 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -2.98
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4