3-(1H-1,3-benzodiazol-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 368424
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4OS/c25-20(9-8-19-21-17-6-1-2-7-18(17)22-19)24-11-4-10-23(12-13-24)15-16-5-3-14-26-16/h1-3,5-7,14H,4,8-13,15H2,(H,21,22)
• InChIKey: KWEDTXBBOHBKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2945195
• LogD (pH = 7.4): 1.6976482
• Log P: 2.3922749
• Molar Refractivity: 104.3361 cm^3
• Polarizability: 41.469997 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.24
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5