N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 671225
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1c([nH]c2c1cc(C(=O)N(CC1(CO)CCOCC1)C)cc2)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C17H23N3O3/c1-12-18-14-4-3-13(9-15(14)19-12)16(22)20(2)10-17(11-21)5-7-23-8-6-17/h3-4,9,21H,5-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: YJQNFIJBNKOXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N,2-dimethyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.205068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08366474
• LogD (pH = 7.4): 0.19439177
• Log P: 0.19957769
• Molar Refractivity: 87.7473 cm^3
• Polarizability: 34.55582 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -2.31
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4