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

• ChemBase ID: 614933
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O4/c1-12-8-14(27-22-12)9-13-10-26-11-16(13)20-18(24)6-7-23-17-5-3-2-4-15(17)21-19(23)25/h2-5,8,13,16H,6-7,9-11H2,1H3,(H,20,24)(H,21,25)/t13-,16+/m1/s1
• InChIKey: RYCJVDCPWMVEBB-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5410647
• LogD (pH = 7.4): 0.5410687
• Log P: 0.54107004
• Molar Refractivity: 99.4011 cm^3
• Polarizability: 37.07518 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -3.3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 6