3-chloro-5-({3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine

• ChemBase ID: 472671
• Molecular Formular: C21H21ClN4O4
• Molecular Mass: 428.86884
• Monoisotopic Mass: 428.12513285
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H21ClN4O4/c22-15-8-18(11-23-10-15)29-14-19-9-20(25-30-19)21(27)26-7-3-5-17(12-26)28-13-16-4-1-2-6-24-16/h1-2,4,6,8-11,17H,3,5,7,12-14H2
• InChIKey: RKCFNUBEJXYCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-({3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC Traditional name: 3-chloro-5-({3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• Synonyms: 3-chloro-5-[(3-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8925364
• LogD (pH = 7.4): 1.9015547
• Log P: 1.9016708
• Molar Refractivity: 109.7892 cm^3
• Polarizability: 42.052326 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.78
• LOG S: -4.46
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 7