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

• ChemBase ID: 571540
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: O1c2c(CC(C1)Cc1nccc(c1)OC)cccc2
• Canonical SMILES: COc1ccnc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H17NO2/c1-18-15-6-7-17-14(10-15)9-12-8-13-4-2-3-5-16(13)19-11-12/h2-7,10,12H,8-9,11H2,1H3
• InChIKey: AUICZFGEWMQHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.56236
• LogD (pH = 7.4): 2.6071537
• Log P: 2.7419496
• Molar Refractivity: 73.4819 cm^3
• Polarizability: 28.700872 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -4.1
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3