methyl 2-{methyl[1-(thiophen-2-yl)ethyl]carbamoyl}benzoate

• ChemBase ID: 550348
• Molecular Formular: C16H17NO3S
• Molecular Mass: 303.37608
• Monoisotopic Mass: 303.09291441
• SMILES: C(=O)(N(C(c1sccc1)C)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C16H17NO3S/c1-11(14-9-6-10-21-14)17(2)15(18)12-7-4-5-8-13(12)16(19)20-3/h4-11H,1-3H3
• InChIKey: CSZKCVQNVJKYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{methyl[1-(thiophen-2-yl)ethyl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 2-{methyl[1-(thiophen-2-yl)ethyl]carbamoyl}benzoate
• Synonyms: methyl 2-({methyl[1-(2-thienyl)ethyl]amino}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3286448
• LogD (pH = 7.4): 3.3286448
• Log P: 3.3286448
• Molar Refractivity: 82.8764 cm^3
• Polarizability: 31.368622 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -2.83
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5