6-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)amino]-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 673767
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(c1cnc(NCC2Cc3c(OC2)cccc3)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H21N3O2/c1-21(2)18(22)15-7-8-17(20-11-15)19-10-13-9-14-5-3-4-6-16(14)23-12-13/h3-8,11,13H,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: YFFGZIHHMMWJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)amino]-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)amino]-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 6-[(3,4-dihydro-2H-chromen-3-ylmethyl)amino]-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7808639
• LogD (pH = 7.4): 1.907363
• Log P: 1.9092612
• Molar Refractivity: 91.7522 cm^3
• Polarizability: 33.91635 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.43
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4