N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 334429
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NCCc1[nH]c2c(n1)cc(c(c2)C)C)(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-12-10-14-15(11-13(12)2)23-17(22-14)7-8-21-19(26)20(3,4)24-18(25)16-6-5-9-27-16/h5-6,9-11H,7-8H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: MQACZGCRICTOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(2-{[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.280349
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.634113
• LogD (pH = 7.4): 3.1881716
• Log P: 3.2044437
• Molar Refractivity: 106.5656 cm^3
• Polarizability: 41.51944 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.93
• LOG S: -4.5
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6