5-({3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline

• ChemBase ID: 835114
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C25H23N3O4/c1-30-19-7-2-5-17(13-19)23-8-4-12-28(23)25(29)22-14-20(32-27-22)16-31-24-9-3-6-18-15-26-11-10-21(18)24/h2-3,5-7,9-11,13-15,23H,4,8,12,16H2,1H3
• InChIKey: HRGCGGQQIJDGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• IUPAC Traditional name: 5-({3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• Synonyms: 5-[(3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2706652
• LogD (pH = 7.4): 3.3120472
• Log P: 3.3126078
• Molar Refractivity: 119.5334 cm^3
• Polarizability: 46.61531 Å^3
• Polar Surface Area: 77.69 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: 3.58
• LOG S: -5.2
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5