3-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide

• ChemBase ID: 402966
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCN2Cc3c(C2)cccc3)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-14-8-18(26-22-14)9-17-12-25-13-19(17)21-20(24)6-7-23-10-15-4-2-3-5-16(15)11-23/h2-5,8,17,19H,6-7,9-13H2,1H3,(H,21,24)/t17-,19+/m1/s1
• InChIKey: OQDORFISTOAUIG-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• IUPAC Traditional name: 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• Synonyms: 3-(1,3-dihydro-2H-isoindol-2-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.064124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3980361
• LogD (pH = 7.4): 0.35919377
• Log P: 1.0165311
• Molar Refractivity: 99.4457 cm^3
• Polarizability: 38.051407 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: 0.83
• LOG S: -2.5
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6