2-(2-methyl-1,3-thiazol-4-yl)-N-{1-[(2E)-3-phenylprop-2-en-1-yl]azepan-3-yl}acetamide

• ChemBase ID: 364990
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: n1c(CC(=O)NC2CN(C/C=C/c3ccccc3)CCCC2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1CCCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-17-22-20(16-26-17)14-21(25)23-19-11-5-6-12-24(15-19)13-7-10-18-8-3-2-4-9-18/h2-4,7-10,16,19H,5-6,11-15H2,1H3,(H,23,25)/b10-7+
• InChIKey: JVDYMSCVSMLHPK-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-N-{1-[(2E)-3-phenylprop-2-en-1-yl]azepan-3-yl}acetamide
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-N-{1-[(2E)-3-phenylprop-2-en-1-yl]azepan-3-yl}acetamide
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-N-{1-[(2E)-3-phenylprop-2-en-1-yl]azepan-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91540205
• LogD (pH = 7.4): 2.6873195
• Log P: 3.458602
• Molar Refractivity: 108.1241 cm^3
• Polarizability: 41.550377 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.16
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6