N-(2,5-dimethoxyphenyl)-N'-[(3S)-2-oxoazepan-3-yl]propanediamide

• ChemBase ID: 433057
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: C1(=O)[C@@H](NC(=O)CC(=O)Nc2cc(ccc2OC)OC)CCCCN1
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)N[C@H]1CCCCNC1=O)OC
• InChI: InChI=1S/C17H23N3O5/c1-24-11-6-7-14(25-2)13(9-11)20-16(22)10-15(21)19-12-5-3-4-8-18-17(12)23/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,23)(H,19,21)(H,20,22)/t12-/m0/s1
• InChIKey: FXLYDSOTIJTGFA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-N'-[(3S)-2-oxoazepan-3-yl]propanediamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-N'-[(3S)-2-oxoazepan-3-yl]propanediamide
• Synonyms: N-(2,5-dimethoxyphenyl)-N'-[(3S)-2-oxoazepan-3-yl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.746885
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1616145
• LogD (pH = 7.4): 0.1615966
• Log P: 0.16161473
• Molar Refractivity: 91.6012 cm^3
• Polarizability: 34.906754 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.23
• LOG S: -3.25
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 6