5-({3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline

• ChemBase ID: 486434
• Molecular Formular: C24H23N5O3
• Molecular Mass: 429.47112
• Monoisotopic Mass: 429.18008962
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H23N5O3/c30-24(29-12-10-28(11-13-29)16-19-5-1-2-8-26-19)22-14-20(32-27-22)17-31-23-6-3-4-18-15-25-9-7-21(18)23/h1-9,14-15H,10-13,16-17H2
• InChIKey: FCJUTTZFZCWSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• IUPAC Traditional name: 5-({3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• Synonyms: 5-[(3-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}-5-isoxazolyl)methoxy]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.479852
• LogD (pH = 7.4): 1.7120035
• Log P: 1.7156334
• Molar Refractivity: 119.23 cm^3
• Polarizability: 46.568943 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.79
• LOG S: -2.96
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6