2-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase ID: 789610
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: N1(C(=O)C2N(C(=O)N)CCC2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C16H21N3O4/c1-22-11-4-2-5-12(8-11)23-13-9-18(10-13)15(20)14-6-3-7-19(14)16(17)21/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3,(H2,17,21)
• InChIKey: RRTUMAJRXKXISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]pyrrolidine-1-carboxamide
• Synonyms: 2-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.308862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1942853
• LogD (pH = 7.4): 0.19428532
• Log P: 0.19428532
• Molar Refractivity: 82.6391 cm^3
• Polarizability: 32.252228 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.92
• LOG S: -2.05
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 4