N-ethyl-2-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}pyridine-4-carboxamide

• ChemBase ID: 565149
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12OCC(Cc1ccc(c2)OC)CNc1nccc(C(=O)NCC)c1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C19H23N3O3/c1-3-20-19(23)15-6-7-21-18(9-15)22-11-13-8-14-4-5-16(24-2)10-17(14)25-12-13/h4-7,9-10,13H,3,8,11-12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: DIYTXSLUYAJVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-2-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}pyridine-4-carboxamide
• Synonyms: N-ethyl-2-{[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]amino}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.339321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7942277
• LogD (pH = 7.4): 1.8834473
• Log P: 1.8847219
• Molar Refractivity: 98.0673 cm^3
• Polarizability: 36.44204 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: 2.86
• LOG S: -4.13
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6