N'-methyl-N'-[(4-phenoxyphenyl)methyl]butanediamide

• ChemBase ID: 593115
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: C(=O)(N(Cc1ccc(Oc2ccccc2)cc1)C)CCC(=O)N
• Canonical SMILES: CN(C(=O)CCC(=O)N)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c1-20(18(22)12-11-17(19)21)13-14-7-9-16(10-8-14)23-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H2,19,21)
• InChIKey: RTYWCDATVPNQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-methyl-N'-[(4-phenoxyphenyl)methyl]butanediamide
• IUPAC Traditional name: N'-methyl-N'-[(4-phenoxyphenyl)methyl]succinamide
• Synonyms: N-methyl-N-(4-phenoxybenzyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.122618
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6597441
• LogD (pH = 7.4): 1.6597443
• Log P: 1.6597443
• Molar Refractivity: 87.8282 cm^3
• Polarizability: 34.116497 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.08
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7