{4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase ID: 835155
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: c1(C(=O)N2CC(COCC2)CO)sc(nc1)CN1CCCC1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C15H23N3O3S/c19-10-12-8-18(5-6-21-11-12)15(20)13-7-16-14(22-13)9-17-3-1-2-4-17/h7,12,19H,1-6,8-11H2
• InChIKey: VUNLMMBHKFQBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC Traditional name: {4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• Synonyms: (4-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4245648
• LogD (pH = 7.4): -0.42503405
• Log P: -0.3719855
• Molar Refractivity: 85.2572 cm^3
• Polarizability: 32.669106 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: -1.07
• LOG S: -1.97
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4