N-[3-(4-chlorophenoxy)propyl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide

• ChemBase ID: 629373
• Molecular Formular: C20H20ClN3O4
• Molecular Mass: 401.8435
• Monoisotopic Mass: 401.11423382
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(CCCOc2ccc(Cl)cc2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(CCCOc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H20ClN3O4/c1-23(11-2-12-28-17-9-5-15(21)6-10-17)19(26)14-3-7-16(8-4-14)24-13-18(25)22-20(24)27/h3-10H,2,11-13H2,1H3,(H,22,25,27)
• InChIKey: HLDDKPIAIRSQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chlorophenoxy)propyl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
• IUPAC Traditional name: N-[3-(4-chlorophenoxy)propyl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
• Synonyms: N-[3-(4-chlorophenoxy)propyl]-4-(2,4-dioxo-1-imidazolidinyl)-N-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.76
• LOG S: -3.63
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.0373433
• LogD (pH = 7.4): 2.0282645
• Log P: 2.0374606
• Molar Refractivity: 104.8146 cm^3
• Polarizability: 39.92234 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.064493
• H Acceptors: 4
• H Donor: 1