1-(4-aminoazepan-1-yl)-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 651135
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1c2c([nH]c1COCC(=O)N1CCC(N)CCC1)cccc2C
• Canonical SMILES: NC1CCCN(CC1)C(=O)COCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H24N4O2/c1-12-4-2-6-14-17(12)20-15(19-14)10-23-11-16(22)21-8-3-5-13(18)7-9-21/h2,4,6,13H,3,5,7-11,18H2,1H3,(H,19,20)
• InChIKey: ZIWKEQJRKMYSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminoazepan-1-yl)-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-(4-aminoazepan-1-yl)-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: 1-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.710682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5897765
• LogD (pH = 7.4): -1.9090462
• Log P: 0.45778883
• Molar Refractivity: 88.6304 cm^3
• Polarizability: 35.677494 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.17
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4