2-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}furan-2-yl)benzonitrile

• ChemBase ID: 385415
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(oc(cc1)CN1CC(OCC1)CN)c1c(C#N)cccc1
• Canonical SMILES: NCC1OCCN(C1)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C17H19N3O2/c18-9-13-3-1-2-4-16(13)17-6-5-14(22-17)11-20-7-8-21-15(10-19)12-20/h1-6,15H,7-8,10-12,19H2
• InChIKey: WZFMIYBJTWFYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}furan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}furan-2-yl)benzonitrile
• Synonyms: 2-(5-{[2-(aminomethyl)morpholin-4-yl]methyl}-2-furyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1054254
• LogD (pH = 7.4): -0.57852125
• Log P: 1.4424948
• Molar Refractivity: 84.4214 cm^3
• Polarizability: 34.05493 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -1.32
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4