3-{2-[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 420099
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H22N2O3S/c1-14-7-12-24-17(14)13-19(10-11-22-2)8-9-20-15-5-3-4-6-16(15)23-18(20)21/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: GOGDXIQFDWPZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-(2-{(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5181294
• LogD (pH = 7.4): 2.282071
• Log P: 3.3181376
• Molar Refractivity: 94.9864 cm^3
• Polarizability: 36.586628 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.71
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8