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

• ChemBase ID: 683598
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H22N4O4/c1-12-6-15(27-22-12)7-14-9-26-10-17(14)21-19(25)13-2-3-18-16(8-13)20-11-23(18)4-5-24/h2-3,6,8,11,14,17,24H,4-5,7,9-10H2,1H3,(H,21,25)/t14-,17+/m1/s1
• InChIKey: QDOFKXVFSCBAFZ-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.640527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.019934217
• LogD (pH = 7.4): 0.085404895
• Log P: 0.0863262
• Molar Refractivity: 98.9201 cm^3
• Polarizability: 38.239075 Å^3
• Polar Surface Area: 102.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.13
• LOG S: -3.1
• Polar Surface Area: 102.41 Å^2
• Rotatable Bonds: 6