5-({3-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline

• ChemBase ID: 336886
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(C(=O)N2CC(CN3CCCC3)CCC2)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C24H28N4O3/c29-24(28-12-4-5-18(16-28)15-27-10-1-2-11-27)22-13-20(31-26-22)17-30-23-7-3-6-19-14-25-9-8-21(19)23/h3,6-9,13-14,18H,1-2,4-5,10-12,15-17H2
• InChIKey: UURYSRNLJHMWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• IUPAC Traditional name: 5-({3-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• Synonyms: 5-[(3-{[3-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2309431
• LogD (pH = 7.4): 0.032044798
• Log P: 2.2150023
• Molar Refractivity: 118.9577 cm^3
• Polarizability: 46.354652 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.15
• LOG S: -3.74
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6