2-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 603298
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(Cc3sccc3)CCC1)cc2)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4OS/c1-14-20-17-6-5-15(12-18(17)21-14)19(24)23-8-3-7-22(9-10-23)13-16-4-2-11-25-16/h2,4-6,11-12H,3,7-10,13H2,1H3,(H,20,21)
• InChIKey: IANORAAAHHXCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-methyl-5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27499565
• LogD (pH = 7.4): 1.6934944
• Log P: 2.224995
• Molar Refractivity: 100.699 cm^3
• Polarizability: 39.33017 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -2.84
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3