N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase ID: 387996
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(n(ccn1)C)C(NC(=O)c1cc(NCc2sccc2)ccc1)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1cccc(c1)NCc1cccs1
• InChI: InChI=1S/C20H24N4OS/c1-3-6-18(19-21-10-11-24(19)2)23-20(25)15-7-4-8-16(13-15)22-14-17-9-5-12-26-17/h4-5,7-13,18,22H,3,6,14H2,1-2H3,(H,23,25)
• InChIKey: QZUSDSRXVHJDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[1-(1-methylimidazol-2-yl)butyl]-3-[(thiophen-2-ylmethyl)amino]benzamide
• Synonyms: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-3-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0856695
• LogD (pH = 7.4): 3.581314
• Log P: 3.5963957
• Molar Refractivity: 107.1394 cm^3
• Polarizability: 39.918358 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.98
• LOG S: -4.43
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8