1-(4-methyl-1,3-thiazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase ID: 689298
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)c(ncs1)C
• Canonical SMILES: Cc1ncsc1C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-16-18(24-15-20-16)19(23)22-12-6-11-21(13-14-22)10-5-9-17-7-3-2-4-8-17/h2-4,7-8,15H,5-6,9-14H2,1H3
• InChIKey: MUZHELSKPDOPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1762913
• LogD (pH = 7.4): 1.9284023
• Log P: 2.5586228
• Molar Refractivity: 99.3979 cm^3
• Polarizability: 37.75806 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.34
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5