N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase ID: 549617
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: c1(c(onc1C)C)CCC(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(COc1ccc(c(c1)C)Cl)CNC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H23ClN2O4/c1-11-8-15(4-6-17(11)19)24-10-14(22)9-20-18(23)7-5-16-12(2)21-25-13(16)3/h4,6,8,14,22H,5,7,9-10H2,1-3H3,(H,20,23)
• InChIKey: BNOWAMQTIXBFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC Traditional name: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• Synonyms: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(3,5-dimethylisoxazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9184265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2989
• LogD (pH = 7.4): 2.298953
• Log P: 2.2989538
• Molar Refractivity: 96.2294 cm^3
• Polarizability: 36.67703 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.62
• LOG S: -4.11
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 8