1-(2-benzyl-1,3-thiazole-4-carbonyl)azepan-3-amine

• ChemBase ID: 360366
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3OS/c18-14-8-4-5-9-20(11-14)17(21)15-12-22-16(19-15)10-13-6-2-1-3-7-13/h1-3,6-7,12,14H,4-5,8-11,18H2
• InChIKey: AFVMCVRNAKIXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5931301
• LogD (pH = 7.4): 0.40738782
• Log P: 2.3864353
• Molar Refractivity: 88.6908 cm^3
• Polarizability: 34.1496 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -2.42
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3