2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 698816
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c1(c(nc2c(c1)CCC2)CC1Cc2c(OC1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N2O2/c20-19(22)15-10-13-5-3-6-16(13)21-17(15)9-12-8-14-4-1-2-7-18(14)23-11-12/h1-2,4,7,10,12H,3,5-6,8-9,11H2,(H2,20,22)
• InChIKey: NPOSNSVZEQSGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-(3,4-dihydro-2H-chromen-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4707794
• LogD (pH = 7.4): 2.629401
• Log P: 2.6318624
• Molar Refractivity: 88.5545 cm^3
• Polarizability: 33.657597 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.57
• LOG S: -4.5
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3