N-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 597181
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: n1(c(ccc1)CNC1Cc2c(OC1)cccc2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)n1cccc1CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O/c1-2-8-19-15(5-1)11-16(14-23-19)21-13-18-7-4-10-22(18)17-6-3-9-20-12-17/h1-10,12,16,21H,11,13-14H2
• InChIKey: KPHSURPTCPKMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.256238
• LogD (pH = 7.4): 1.4568591
• Log P: 2.9391472
• Molar Refractivity: 100.311 cm^3
• Polarizability: 35.804585 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -3.25
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4