2-[methyl(phenyl)amino]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 668810
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)CN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H25N3OS/c1-20(17-7-3-2-4-8-17)16-19(23)22-11-6-10-21(12-13-22)15-18-9-5-14-24-18/h2-5,7-9,14H,6,10-13,15-16H2,1H3
• InChIKey: ZDWSCLXJIXUIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(phenyl)amino]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[methyl(phenyl)amino]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: N-methyl-N-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.578688
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3176418
• LogD (pH = 7.4): 2.0765905
• Log P: 2.7441163
• Molar Refractivity: 100.6048 cm^3
• Polarizability: 38.29141 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -4.25
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5