{3-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase ID: 843369
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H21NO4S/c21-11-15-3-1-2-13(9-15)8-14-4-5-20(10-14)19(22)18-17-16(12-25-18)23-6-7-24-17/h1-3,9,12,14,21H,4-8,10-11H2
• InChIKey: VQNBRVNFBGBYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC Traditional name: {3-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• Synonyms: (3-{[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2790453
• LogD (pH = 7.4): 2.2790453
• Log P: 2.2790453
• Molar Refractivity: 96.3016 cm^3
• Polarizability: 36.691673 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.14
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4