1-(3-aminoazepan-1-yl)-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase ID: 683775
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1c2c([nH]c1CCC(=O)N1CC(N)CCCC1)ccc(c2C)C
• Canonical SMILES: NC1CCCCN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H26N4O/c1-12-6-7-15-18(13(12)2)21-16(20-15)8-9-17(23)22-10-4-3-5-14(19)11-22/h6-7,14H,3-5,8-11,19H2,1-2H3,(H,20,21)
• InChIKey: OLMLKWJADZPVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminoazepan-1-yl)-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-(3-aminoazepan-1-yl)-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-one
• Synonyms: 1-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6493613
• LogD (pH = 7.4): -0.013418473
• Log P: 1.9878331
• Molar Refractivity: 91.7625 cm^3
• Polarizability: 36.765495 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.45
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3