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

• ChemBase ID: 490676
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C24H25N3O3/c1-3-10-24(11-4-2)12-6-14-27(24)23(28)21-15-19(30-26-21)17-29-22-8-5-7-18-16-25-13-9-20(18)22/h3-5,7-9,13,15-16H,1-2,6,10-12,14,17H2
• InChIKey: NKWRBXJZKRVLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.667454
• LogD (pH = 7.4): 3.708836
• Log P: 3.7093966
• Molar Refractivity: 116.1826 cm^3
• Polarizability: 45.07762 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.66
• LOG S: -4.53
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 8