2-(hydroxymethyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 861279
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: n1c([nH]c2c1cc(C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H20N4O4/c1-10-4-13(26-22-10)5-12-8-25-9-16(12)21-18(24)11-2-3-14-15(6-11)20-17(7-23)19-14/h2-4,6,12,16,23H,5,7-9H2,1H3,(H,19,20)(H,21,24)/t12-,16+/m1/s1
• InChIKey: MGXVAYJNXHXASR-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.702143
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1532877
• LogD (pH = 7.4): -0.1417726
• Log P: -0.14143117
• Molar Refractivity: 93.874 cm^3
• Polarizability: 36.48028 Å^3
• Polar Surface Area: 113.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.48
• LOG S: -2.69
• Polar Surface Area: 113.27 Å^2
• Rotatable Bonds: 5