2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 447636
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: n1c(sc2c1cc(C(=O)N1CCN(c3c(C)cccc3)CCC1)cc2)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H23N3OS/c1-15-6-3-4-7-19(15)23-10-5-11-24(13-12-23)21(25)17-8-9-20-18(14-17)22-16(2)26-20/h3-4,6-9,14H,5,10-13H2,1-2H3
• InChIKey: WQLCFTYOWAUIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• Synonyms: 2-methyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.74
• LOG S: -4.21
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 106.8964 cm^3
• Polarizability: 41.1983 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7192829
• LogD (pH = 7.4): 3.844299
• Log P: 3.84615