2-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 328797
• Molecular Formular: C18H22N4S
• Molecular Mass: 326.45908
• Monoisotopic Mass: 326.15651772
• SMILES: n1c([nH]c2c1cccc2)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: C1CN(CCN(C1)Cc1nc2c([nH]1)cccc2)Cc1cccs1
• InChI: InChI=1S/C18H22N4S/c1-2-7-17-16(6-1)19-18(20-17)14-22-9-4-8-21(10-11-22)13-15-5-3-12-23-15/h1-3,5-7,12H,4,8-11,13-14H2,(H,19,20)
• InChIKey: NMMIUZVYRJRXMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.364253
• LogD (pH = 7.4): 1.3890437
• Log P: 2.818501
• Molar Refractivity: 95.2562 cm^3
• Polarizability: 38.129925 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.04
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4