N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(morpholin-4-yl)benzamide

• ChemBase ID: 379753
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(N2CCOCC2)cccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H25N3O4/c1-14-10-16(27-22-14)11-15-12-26-13-18(15)21-20(24)17-4-2-3-5-19(17)23-6-8-25-9-7-23/h2-5,10,15,18H,6-9,11-13H2,1H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: ACKFZQBEINXGJU-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.365921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1560317
• LogD (pH = 7.4): 1.1560373
• Log P: 1.1560373
• Molar Refractivity: 102.3237 cm^3
• Polarizability: 38.183792 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -3.23
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5