4-{4-[(dimethylamino)methyl]phenoxy}-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 670760
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(c(Oc2ccc(CN(C)C)cc2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(ccnc1OC)Oc1ccc(cc1)CN(C)C
• InChI: InChI=1S/C16H17N3O2/c1-19(2)11-12-4-6-13(7-5-12)21-15-8-9-18-16(20-3)14(15)10-17/h4-9H,11H2,1-3H3
• InChIKey: RSAJLFKZOCSCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(dimethylamino)methyl]phenoxy}-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-{4-[(dimethylamino)methyl]phenoxy}-2-methoxypyridine-3-carbonitrile
• Synonyms: 4-{4-[(dimethylamino)methyl]phenoxy}-2-methoxynicotinonitrile

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.57331204
• LogD (pH = 7.4): 1.1145556
• Log P: 2.4901397
• Molar Refractivity: 81.1829 cm^3
• Polarizability: 31.1593 Å^3
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.11
• LOG S: -3.18
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 5