1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 728623
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: C(=O)(N1CCN(C(=O)Cc2nc(sc2)C)CCC1)c1occc1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C16H19N3O3S/c1-12-17-13(11-23-12)10-15(20)18-5-3-6-19(8-7-18)16(21)14-4-2-9-22-14/h2,4,9,11H,3,5-8,10H2,1H3
• InChIKey: VLZRDTRRQNYVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 1-(2-furoyl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46614888
• LogD (pH = 7.4): 0.4674891
• Log P: 0.4675062
• Molar Refractivity: 86.5064 cm^3
• Polarizability: 32.627846 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.69
• LOG S: -2.22
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3