N-[(1S)-1-carbamoylethyl]-N'-(2,4-dimethoxyphenyl)propanediamide

• ChemBase ID: 637743
• Molecular Formular: C14H19N3O5
• Molecular Mass: 309.31776
• Monoisotopic Mass: 309.13247072
• SMILES: C(=O)(CC(=O)N[C@H](C(=O)N)C)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC(=O)N[C@H](C(=O)N)C
• InChI: InChI=1S/C14H19N3O5/c1-8(14(15)20)16-12(18)7-13(19)17-10-5-4-9(21-2)6-11(10)22-3/h4-6,8H,7H2,1-3H3,(H2,15,20)(H,16,18)(H,17,19)/t8-/m0/s1
• InChIKey: SIGFPYKBGIBCHI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-carbamoylethyl]-N'-(2,4-dimethoxyphenyl)propanediamide
• IUPAC Traditional name: N-[(1S)-1-carbamoylethyl]-N'-(2,4-dimethoxyphenyl)propanediamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-N'-(2,4-dimethoxyphenyl)malonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: -0.8
• LOG S: -2.08
• Polar Surface Area: 119.75 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.55561966
• LogD (pH = 7.4): -0.55563295
• Log P: -0.55561954
• Molar Refractivity: 79.3111 cm^3
• Polarizability: 30.135792 Å^3
• Polar Surface Area: 119.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.86589
• H Acceptors: 5
• H Donor: 3