1-(2-hydroxyethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 358070
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: n1c(noc1CN(C(=O)c1cc2ncn(c2cc1)CCO)C)c1ccccc1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H19N5O3/c1-24(12-18-22-19(23-28-18)14-5-3-2-4-6-14)20(27)15-7-8-17-16(11-15)21-13-25(17)9-10-26/h2-8,11,13,26H,9-10,12H2,1H3
• InChIKey: YBLVNWKYHODUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.064578
• LogD (pH = 7.4): 2.1294045
• Log P: 2.1303122
• Molar Refractivity: 114.9961 cm^3
• Polarizability: 40.36235 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -3.18
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6