2-(carbamoylamino)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase ID: 786685
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: C(=O)(NCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C)N
• Canonical SMILES: CN(C(=O)CNC(=O)N)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-20(16(21)11-19-17(18)22)12-13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H3,18,19,22)
• InChIKey: GSQBDUGTFQVPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(carbamoylamino)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-methyl-N~1~-(4-phenoxybenzyl)glycinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.03
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.81

JChem

• Molar Refractivity: 86.5929 cm^3
• Polarizability: 33.416534 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.564445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2029953
• LogD (pH = 7.4): 1.2029953
• Log P: 1.2029953