1-({1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-hydroxyazepan-4-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 741130
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: n1c(scc1CCC(=O)N1CCC(CNC(=O)N(C)C)(O)CCC1)N
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCCC(CC1)(O)CNC(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-20(2)15(23)18-11-16(24)6-3-8-21(9-7-16)13(22)5-4-12-10-25-14(17)19-12/h10,24H,3-9,11H2,1-2H3,(H2,17,19)(H,18,23)
• InChIKey: DNPORZGKEWMMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-hydroxyazepan-4-yl}methyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-({1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-hydroxyazepan-4-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-hydroxy-4-azepanyl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.265236
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0822542
• LogD (pH = 7.4): -1.0219637
• Log P: -1.0211345
• Molar Refractivity: 96.6627 cm^3
• Polarizability: 36.7277 Å^3
• Polar Surface Area: 111.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.41
• LOG S: -2.85
• Polar Surface Area: 111.79 Å^2
• Rotatable Bonds: 5