N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 419241
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCCc1oc2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H23N3O3/c1-14-5-8-16(9-6-14)23-20(26)13-19(25)22-11-3-4-21-24-17-10-7-15(2)12-18(17)27-21/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: CMQGFKUCYDOLBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-N'-(4-methylphenyl)propanediamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217071
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2166927
• LogD (pH = 7.4): 3.2166934
• Log P: 3.2166939
• Molar Refractivity: 104.1255 cm^3
• Polarizability: 40.398754 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -4.19
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7