N-(1-hydroxybutan-2-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 573915
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)COCc1nc2c([nH]1)cc(cc2)C)Cc1cccs1)CO
• InChI: InChI=1S/C20H25N3O3S/c1-3-15(11-24)23(10-16-5-4-8-27-16)20(25)13-26-12-19-21-17-7-6-14(2)9-18(17)22-19/h4-9,15,24H,3,10-13H2,1-2H3,(H,21,22)
• InChIKey: KLDPHUXLYMIXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6157548
• LogD (pH = 7.4): 2.7249684
• Log P: 2.7266114
• Molar Refractivity: 105.3416 cm^3
• Polarizability: 41.89991 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -4.74
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 9