1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 500098
• Molecular Formular: C18H22ClN3O4
• Molecular Mass: 379.83798
• Monoisotopic Mass: 379.12988388
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C18H22ClN3O4/c1-21(2)12-6-7-22(10-12)18(23)16-9-14(26-20-16)11-25-17-5-4-13(24-3)8-15(17)19/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• InChIKey: YLEGGPYKMNXKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1745223
• LogD (pH = 7.4): 0.4958204
• Log P: 1.9216567
• Molar Refractivity: 98.8068 cm^3
• Polarizability: 37.59888 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.96
• LOG S: -2.6
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 4