1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 605366
• Molecular Formular: C18H25FN4O2
• Molecular Mass: 348.4151032
• Monoisotopic Mass: 348.19615428
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)COCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C18H25FN4O2/c1-22(2)14-5-3-4-8-23(10-14)18(24)12-25-11-17-20-15-7-6-13(19)9-16(15)21-17/h6-7,9,14H,3-5,8,10-12H2,1-2H3,(H,20,21)/t14-/m0/s1
• InChIKey: VPRMPSSOEURANK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: (3S)-1-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.265082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8754017
• LogD (pH = 7.4): -0.20969488
• Log P: 1.3983197
• Molar Refractivity: 93.6105 cm^3
• Polarizability: 37.2539 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.81
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5