4-({2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)pyridin-2-ol

• ChemBase ID: 733673
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: c1(sc(C2N(Cc3cc(ncc3)O)CCC2)cc1)C(=O)N1CCCOCC1
• Canonical SMILES: Oc1nccc(c1)CN1CCCC1c1ccc(s1)C(=O)N1CCOCCC1
• InChI: InChI=1S/C20H25N3O3S/c24-19-13-15(6-7-21-19)14-23-8-1-3-16(23)17-4-5-18(27-17)20(25)22-9-2-11-26-12-10-22/h4-7,13,16H,1-3,8-12,14H2,(H,21,24)
• InChIKey: ZJWWSHOGXFTSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)pyridin-2-ol
• IUPAC Traditional name: 4-({2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)pyridin-2-ol
• Synonyms: 4-({2-[5-(1,4-oxazepan-4-ylcarbonyl)-2-thienyl]-1-pyrrolidinyl}methyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.728339
• LogD (pH = 7.4): 2.1759572
• Log P: 2.3626726
• Molar Refractivity: 106.0477 cm^3
• Polarizability: 40.33291 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -3.25
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4