3-{2-[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 317200
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1ccc(cc1)SC)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H22N2O3S/c1-25-16-8-6-15(7-9-16)14-20(12-13-22)10-11-21-17-4-2-3-5-18(17)24-19(21)23/h2-9,22H,10-14H2,1H3
• InChIKey: KFGMGMOULOQJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-(2-{(2-hydroxyethyl)[4-(methylthio)benzyl]amino}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24755491
• LogD (pH = 7.4): 2.0216646
• Log P: 2.8769255
• Molar Refractivity: 101.063 cm^3
• Polarizability: 39.13301 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -3.66
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 8