N-[3-(2-propoxyphenyl)propyl]oxane-2-carboxamide

• ChemBase ID: 635688
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: C(=O)(C1OCCCC1)NCCCc1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CCCNC(=O)C1CCCCO1
• InChI: InChI=1S/C18H27NO3/c1-2-13-21-16-10-4-3-8-15(16)9-7-12-19-18(20)17-11-5-6-14-22-17/h3-4,8,10,17H,2,5-7,9,11-14H2,1H3,(H,19,20)
• InChIKey: YSRRZJOCERPBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-propoxyphenyl)propyl]oxane-2-carboxamide
• IUPAC Traditional name: N-[3-(2-propoxyphenyl)propyl]oxane-2-carboxamide
• Synonyms: N-[3-(2-propoxyphenyl)propyl]tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2609508
• LogD (pH = 7.4): 3.2609506
• Log P: 3.2609508
• Molar Refractivity: 87.4077 cm^3
• Polarizability: 34.27175 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.81
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8