N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-N'-(2-ethoxyphenyl)propanediamide

• ChemBase ID: 581414
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O4/c1-2-26-19-10-6-4-8-17(19)23-21(25)13-20(24)22-14-16-12-11-15-7-3-5-9-18(15)27-16/h3-10,16H,2,11-14H2,1H3,(H,22,24)(H,23,25)/t16-/m1/s1
• InChIKey: FUKMYSFLPDAHHG-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-N'-(2-ethoxyphenyl)propanediamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-N'-(2-ethoxyphenyl)propanediamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-N'-(2-ethoxyphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.164161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9073286
• LogD (pH = 7.4): 2.9073215
• Log P: 2.9073286
• Molar Refractivity: 103.3288 cm^3
• Polarizability: 39.455776 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.35
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7