N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-3-cyclopropaneamido-4-methylbenzamide

• ChemBase ID: 611612
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(Nc1cc(C(=O)N[C@@H](COCc2ccccc2)CO)ccc1C)C1CC1
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc(c(c1)NC(=O)C1CC1)C)COCc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-15-7-8-18(11-20(15)24-21(26)17-9-10-17)22(27)23-19(12-25)14-28-13-16-5-3-2-4-6-16/h2-8,11,17,19,25H,9-10,12-14H2,1H3,(H,23,27)(H,24,26)/t19-/m1/s1
• InChIKey: JRUAMWVXERXPSX-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-3-cyclopropaneamido-4-methylbenzamide
• IUPAC Traditional name: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-3-cyclopropaneamido-4-methylbenzamide
• Synonyms: N-[(1R)-2-(benzyloxy)-1-(hydroxymethyl)ethyl]-3-[(cyclopropylcarbonyl)amino]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742826
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6256528
• LogD (pH = 7.4): 2.6256526
• Log P: 2.6256528
• Molar Refractivity: 108.9551 cm^3
• Polarizability: 41.032417 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -3.38
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9