5-(3-methoxyphenoxymethyl)-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase ID: 412091
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H19N3O4S/c1-24-13-4-2-5-14(10-13)25-12-15-11-16(21-26-15)19(23)22-8-3-6-17(22)18-20-7-9-27-18/h2,4-5,7,9-11,17H,3,6,8,12H2,1H3
• InChIKey: UUUUMTMHSPSFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• Synonyms: 5-[(3-methoxyphenoxy)methyl]-3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4247868
• LogD (pH = 7.4): 2.4249496
• Log P: 2.4249518
• Molar Refractivity: 99.8506 cm^3
• Polarizability: 37.876846 Å^3
• Polar Surface Area: 77.69 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: 2.04
• LOG S: -3.84
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5