N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 863115
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N[C@@H]1c3c(C[C@H]1O)cccc3)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c23-8-7-22-11-20-15-9-13(5-6-16(15)22)19(25)21-18-14-4-2-1-3-12(14)10-17(18)24/h1-6,9,11,17-18,23-24H,7-8,10H2,(H,21,25)/t17-,18-/m1/s1
• InChIKey: WQFKZRYKVOSQLR-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171102
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.99523896
• LogD (pH = 7.4): 1.0602735
• Log P: 1.0611882
• Molar Refractivity: 93.6875 cm^3
• Polarizability: 36.70147 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.7
• LOG S: -2.26
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4