1-(isoquinolin-5-yl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase ID: 776351
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cccc2c1ccnc2
• InChI: InChI=1S/C18H23N3O2/c1-21(11-3-6-15-7-4-12-23-15)18(22)20-17-8-2-5-14-13-19-10-9-16(14)17/h2,5,8-10,13,15H,3-4,6-7,11-12H2,1H3,(H,20,22)
• InChIKey: VZNSAWFIGXLOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isoquinolin-5-yl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC Traditional name: 1-(isoquinolin-5-yl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• Synonyms: N'-isoquinolin-5-yl-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.757167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.03521
• LogD (pH = 7.4): 2.091694
• Log P: 2.0924785
• Molar Refractivity: 91.4491 cm^3
• Polarizability: 35.812984 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.75
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5