1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase ID: 844185
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(nc(sc1)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H21N3OS/c1-13-6-3-4-7-16(13)19-8-5-9-20(11-10-19)17(21)15-12-22-14(2)18-15/h3-4,6-7,12H,5,8-11H2,1-2H3
• InChIKey: PRVFUHDZQRHSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.623888
• LogD (pH = 7.4): 2.7487187
• Log P: 2.750567
• Molar Refractivity: 90.6621 cm^3
• Polarizability: 33.692436 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.43
• LOG S: -2.72
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2