1-(4-methoxyphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]cyclopentane-1-carboxamide

• ChemBase ID: 373230
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C22H28N2O4/c1-15-11-19(28-24-15)12-16-13-27-14-20(16)23-21(25)22(9-3-4-10-22)17-5-7-18(26-2)8-6-17/h5-8,11,16,20H,3-4,9-10,12-14H2,1-2H3,(H,23,25)/t16-,20+/m1/s1
• InChIKey: YWHRQAAIIJZECP-UZLBHIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-(4-methoxyphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]cyclopentane-1-carboxamide
• Synonyms: 1-(4-methoxyphenyl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6133945
• LogD (pH = 7.4): 2.6133997
• Log P: 2.6134
• Molar Refractivity: 105.8105 cm^3
• Polarizability: 40.89527 Å^3
• Polar Surface Area: 73.59 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: 2.18
• LOG S: -3.87
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6