N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 427008
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: n1c(CC(=O)NCC(N2CCCCCC2)c2ccccc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C20H27N3OS/c1-16-22-18(15-25-16)13-20(24)21-14-19(17-9-5-4-6-10-17)23-11-7-2-3-8-12-23/h4-6,9-10,15,19H,2-3,7-8,11-14H2,1H3,(H,21,24)
• InChIKey: COYNOOIATCSYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-[2-(1-azepanyl)-2-phenylethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15563735
• LogD (pH = 7.4): 1.8014688
• Log P: 3.2932549
• Molar Refractivity: 102.4065 cm^3
• Polarizability: 39.871235 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: 2.66
• LOG S: -4.08
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6