4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 755944
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1(c(CC2Cc3c(OC2)cccc3)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(ccnc1OC)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H16N2O2/c1-20-17-15(10-18)13(6-7-19-17)8-12-9-14-4-2-3-5-16(14)21-11-12/h2-7,12H,8-9,11H2,1H3
• InChIKey: KQBRHGISCTZDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxypyridine-3-carbonitrile
• Synonyms: 4-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methoxynicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3185847
• LogD (pH = 7.4): 3.318587
• Log P: 3.3185873
• Molar Refractivity: 79.9408 cm^3
• Polarizability: 30.537663 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.96
• LOG S: -4.89
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3