1-(2,3-dihydro-1H-inden-2-yl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-diazepane

• ChemBase ID: 683369
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3OS/c1-2-6-20-22-19(15-26-20)21(25)24-10-5-9-23(11-12-24)18-13-16-7-3-4-8-17(16)14-18/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3
• InChIKey: GBDPYVSXJKTJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91412705
• LogD (pH = 7.4): 2.6872694
• Log P: 3.6039197
• Molar Refractivity: 106.6977 cm^3
• Polarizability: 40.63023 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -4.41
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4