N-[(2S)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]acetamide

• ChemBase ID: 599706
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CC(C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)[C@@H](NC(=O)C)CC(C)C
• InChI: InChI=1S/C18H26N2O4/c1-12(2)8-17(19-13(3)21)18(22)20-10-16(11-20)24-15-7-5-6-14(9-15)23-4/h5-7,9,12,16-17H,8,10-11H2,1-4H3,(H,19,21)/t17-/m0/s1
• InChIKey: JCBPXOWJVMTSRG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]acetamide
• Synonyms: N-((1S)-1-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-3-methylbutyl)acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.513915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5092753
• LogD (pH = 7.4): 1.5092725
• Log P: 1.5092754
• Molar Refractivity: 89.9469 cm^3
• Polarizability: 35.486668 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.2
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7