1-(2-benzyl-1,3-thiazole-4-carbonyl)azocane

• ChemBase ID: 750512
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1CCCCCCC1
• InChI: InChI=1S/C18H22N2OS/c21-18(20-11-7-2-1-3-8-12-20)16-14-22-17(19-16)13-15-9-5-4-6-10-15/h4-6,9-10,14H,1-3,7-8,11-13H2
• InChIKey: CSTBVUNQGNSSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzyl-1,3-thiazole-4-carbonyl)azocane
• IUPAC Traditional name: 1-(2-benzyl-1,3-thiazole-4-carbonyl)azocane
• Synonyms: 1-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0127883
• LogD (pH = 7.4): 4.0127892
• Log P: 4.0127892
• Molar Refractivity: 90.2728 cm^3
• Polarizability: 34.4623 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.16
• LOG S: -4.19
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3