2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 450261
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: n1c(c(C#N)cc(c1C)C)CC1Cc2c(OC1)cccc2
• Canonical SMILES: N#Cc1cc(C)c(nc1CC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H18N2O/c1-12-7-16(10-19)17(20-13(12)2)9-14-8-15-5-3-4-6-18(15)21-11-14/h3-7,14H,8-9,11H2,1-2H3
• InChIKey: RJRCHOLWHMDOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-(3,4-dihydro-2H-chromen-3-ylmethyl)-5,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3988485
• LogD (pH = 7.4): 3.4004874
• Log P: 3.4005084
• Molar Refractivity: 82.373 cm^3
• Polarizability: 31.552011 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.98
• LOG S: -4.89
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2