N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 607062
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N[C@@H](Cc1ccccc1)CO)c2
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc2c(c1)ncn2C)Cc1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-21-12-19-16-10-14(7-8-17(16)21)18(23)20-15(11-22)9-13-5-3-2-4-6-13/h2-8,10,12,15,22H,9,11H2,1H3,(H,20,23)/t15-/m0/s1
• InChIKey: JHTUIWWGYRRZAH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1S)-1-benzyl-2-hydroxyethyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.562103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8674527
• LogD (pH = 7.4): 1.939275
• Log P: 1.9402958
• Molar Refractivity: 89.1704 cm^3
• Polarizability: 34.983505 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -2.8
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5