methyl 2-[(2-methoxyethyl)(thiophen-2-ylmethyl)carbamoyl]benzoate

• ChemBase ID: 841170
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1C(=O)OC)Cc1cccs1
• InChI: InChI=1S/C17H19NO4S/c1-21-10-9-18(12-13-6-5-11-23-13)16(19)14-7-3-4-8-15(14)17(20)22-2/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: YCDRHXMAMVRXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-methoxyethyl)(thiophen-2-ylmethyl)carbamoyl]benzoate
• IUPAC Traditional name: methyl 2-[(2-methoxyethyl)(thiophen-2-ylmethyl)carbamoyl]benzoate
• Synonyms: methyl 2-{[(2-methoxyethyl)(2-thienylmethyl)amino]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8650942
• LogD (pH = 7.4): 2.8650942
• Log P: 2.8650942
• Molar Refractivity: 89.5011 cm^3
• Polarizability: 33.92313 Å^3
• Polar Surface Area: 55.84 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: 2.71
• LOG S: -3.95
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8