1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase ID: 743064
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H21N3O3S/c25-20(17-15-28-19(22-17)14-16-6-2-1-3-7-16)23-9-5-10-24(12-11-23)21(26)18-8-4-13-27-18/h1-4,6-8,13,15H,5,9-12,14H2
• InChIKey: YSNHACQDHCIVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3216794
• LogD (pH = 7.4): 2.3216805
• Log P: 2.3216805
• Molar Refractivity: 107.1769 cm^3
• Polarizability: 40.12686 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -3.27
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4