2-(3-methoxyphenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole

• ChemBase ID: 473685
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)nc(oc1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H19N3O4S/c1-24-13-4-2-5-14(10-13)25-12-17-21-15(11-26-17)19(23)22-8-3-6-16(22)18-20-7-9-27-18/h2,4-5,7,9-11,16H,3,6,8,12H2,1H3
• InChIKey: NRYHIHGUEDUNRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole
• IUPAC Traditional name: 2-(3-methoxyphenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole
• Synonyms: 2-[(3-methoxyphenoxy)methyl]-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1552982
• LogD (pH = 7.4): 2.155461
• Log P: 2.155463
• Molar Refractivity: 98.5675 cm^3
• Polarizability: 37.872597 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: 1.61
• LOG S: -3.29
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5