8-methoxy-N-{2-[(pyridin-3-yl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 866089
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C1(C(=O)NCCNc2cnccc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-23-16-6-2-4-13-10-14(12-24-17(13)16)18(22)21-9-8-20-15-5-3-7-19-11-15/h2-7,11,14,20H,8-10,12H2,1H3,(H,21,22)
• InChIKey: AVVABTHKZQYCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{2-[(pyridin-3-yl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-[2-(pyridin-3-ylamino)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-[2-(3-pyridinylamino)ethyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7180831
• LogD (pH = 7.4): 0.98919004
• Log P: 0.99457246
• Molar Refractivity: 91.8257 cm^3
• Polarizability: 34.893837 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -3.04
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6