5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 340528
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1sc(nc1C)C(C)C)OC
• InChI: InChI=1S/C20H26N2O3S/c1-12(2)19-21-13(3)18(26-19)20(23)22-9-8-14(11-22)16-10-15(24-4)6-7-17(16)25-5/h6-7,10,12,14H,8-9,11H2,1-5H3
• InChIKey: HLCQRDGTBWHSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-isopropyl-4-methyl-1,3-thiazole
• Synonyms: 5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-isopropyl-4-methyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.149604
• LogD (pH = 7.4): 3.1496584
• Log P: 3.1496592
• Molar Refractivity: 103.1899 cm^3
• Polarizability: 39.4384 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -4.13
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5