N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase ID: 593787
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c(onc1C)C)CCC(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)CCc1c(C)onc1C
• InChI: InChI=1S/C17H21N3O2/c1-10-13(11(2)22-20-10)7-8-16(21)19-15-9-12-5-3-4-6-14(12)17(15)18/h3-6,15,17H,7-9,18H2,1-2H3,(H,19,21)/t15-,17-/m0/s1
• InChIKey: ZLJYHEVWSJVFMI-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dimethylisoxazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1099825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5621806
• LogD (pH = 7.4): -0.07967144
• Log P: 1.254685
• Molar Refractivity: 85.0811 cm^3
• Polarizability: 32.478985 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.02
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4