2-(3-methoxyphenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine

• ChemBase ID: 681903
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c2c(cs1)OCCO2
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H19NO4S/c1-21-13-5-2-4-12(10-13)14-6-3-7-19(14)18(20)17-16-15(11-24-17)22-8-9-23-16/h2,4-5,10-11,14H,3,6-9H2,1H3
• InChIKey: SVSJXHDWBJWPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine
• Synonyms: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2-(3-methoxyphenyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7296185
• LogD (pH = 7.4): 2.7296185
• Log P: 2.7296185
• Molar Refractivity: 91.0641 cm^3
• Polarizability: 34.91622 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -4.58
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3