1-(2-propyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 527699
• Molecular Formular: C17H23N3OS2
• Molecular Mass: 349.51402
• Monoisotopic Mass: 349.12825437
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H23N3OS2/c1-2-5-16-18-15(13-23-16)17(21)20-8-4-7-19(9-10-20)12-14-6-3-11-22-14/h3,6,11,13H,2,4-5,7-10,12H2,1H3
• InChIKey: RNODXBKKLCIAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-propyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-propyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0426813
• LogD (pH = 7.4): 2.7167294
• Log P: 3.1284845
• Molar Refractivity: 95.8528 cm^3
• Polarizability: 36.505077 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: 1.83
• LOG S: -3.31
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5