3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 558514
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: c1(NC(=O)CCN2CC(CN(C(=O)C)CC2)O)nccs1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)CCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H20N4O3S/c1-10(18)17-6-5-16(8-11(19)9-17)4-2-12(20)15-13-14-3-7-21-13/h3,7,11,19H,2,4-6,8-9H2,1H3,(H,14,15,20)
• InChIKey: UMVIQFTTZWPMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5970151
• LogD (pH = 7.4): -1.095074
• Log P: -0.8738108
• Molar Refractivity: 80.0149 cm^3
• Polarizability: 30.463806 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.12
• LOG S: -2.69
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4