1-benzyl-N3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 527557
• Molecular Formular: C27H27N3O4
• Molecular Mass: 457.52098
• Monoisotopic Mass: 457.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C27H27N3O4/c1-2-14-28-26(32)22-17-30(16-19-8-4-3-5-9-19)18-23(25(22)31)27(33)29-15-21-13-12-20-10-6-7-11-24(20)34-21/h2-11,17-18,21H,1,12-16H2,(H,28,32)(H,29,33)/t21-/m1/s1
• InChIKey: IWBCXDONHGFWDS-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-1-benzyl-N'-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.742056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3087492
• LogD (pH = 7.4): 3.3087494
• Log P: 3.3087494
• Molar Refractivity: 130.4058 cm^3
• Polarizability: 49.588173 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -7.55
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8