N-(2-methoxyethyl)-3-methyl-4-({[2-(3-methylthiophen-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 320408
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)NCCc1c(ccs1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCCc1sccc1C
• InChI: InChI=1S/C19H25N3O3S/c1-13-7-11-26-17(13)6-8-21-19(24)22-16-5-4-15(12-14(16)2)18(23)20-9-10-25-3/h4-5,7,11-12H,6,8-10H2,1-3H3,(H,20,23)(H2,21,22,24)
• InChIKey: KMGCVVLKZFTBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-methyl-4-({[2-(3-methylthiophen-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-methyl-4-({[2-(3-methylthiophen-2-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: N-(2-methoxyethyl)-3-methyl-4-[({[2-(3-methyl-2-thienyl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099897
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0812857
• LogD (pH = 7.4): 3.0812852
• Log P: 3.081286
• Molar Refractivity: 105.9633 cm^3
• Polarizability: 39.029644 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.98
• LOG S: -4.48
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8