1-benzyl-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 780834
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-2-6-18-20-17(14-25-18)19(24)22-10-9-21(12-16(23)13-22)11-15-7-4-3-5-8-15/h3-5,7-8,14,16,23H,2,6,9-13H2,1H3
• InChIKey: OQLPKSJUBVUFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72508484
• LogD (pH = 7.4): 2.2706213
• Log P: 2.5253084
• Molar Refractivity: 100.06 cm^3
• Polarizability: 38.458256 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.88
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5