1-(5-chloro-2-methoxyphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-(2-hydroxyethyl)urea

• ChemBase ID: 680361
• Molecular Formular: C14H19ClN2O6S
• Molecular Mass: 378.82846
• Monoisotopic Mass: 378.06523502
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)Nc2cc(ccc2OC)Cl)CCO)[C@@H](C1)O
• Canonical SMILES: OCCN([C@@H]1CS(=O)(=O)C[C@H]1O)C(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C14H19ClN2O6S/c1-23-13-3-2-9(15)6-10(13)16-14(20)17(4-5-18)11-7-24(21,22)8-12(11)19/h2-3,6,11-12,18-19H,4-5,7-8H2,1H3,(H,16,20)/t11-,12-/m1/s1
• InChIKey: GOHUMXYMVAERHM-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-(2-hydroxyethyl)urea
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-(2-hydroxyethyl)urea
• Synonyms: N'-(5-chloro-2-methoxyphenyl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-(2-hydroxyethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.659879
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8291772
• LogD (pH = 7.4): -0.82919955
• Log P: -0.8291769
• Molar Refractivity: 88.1859 cm^3
• Polarizability: 34.85297 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.33
• LOG S: -2.99
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 5