N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase ID: 860488
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H25N3O2/c1-12-5-7-16-17(9-12)21-18(20-16)10-24-11-19(23)22-15-8-6-13-3-2-4-14(13)15/h5,7,9,13-15H,2-4,6,8,10-11H2,1H3,(H,20,21)(H,22,23)/t13-,14-,15-/m0/s1
• InChIKey: FJPKQVOCXMTMGC-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• Synonyms: 2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4932656
• LogD (pH = 7.4): 2.602479
• Log P: 2.604122
• Molar Refractivity: 91.9395 cm^3
• Polarizability: 37.105244 Å^3
• Polar Surface Area: 67.01 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: 3.6
• LOG S: -4.66
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5