N-(3-hydroxypropyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 437470
• Molecular Formular: C15H20N2O2S
• Molecular Mass: 292.3965
• Monoisotopic Mass: 292.12454889
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCO)n(ccc1)C
• Canonical SMILES: OCCCN(C(=O)c1cccn1C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H20N2O2S/c1-12-6-7-13(20-12)11-17(9-4-10-18)15(19)14-5-3-8-16(14)2/h3,5-8,18H,4,9-11H2,1-2H3
• InChIKey: CBYXSMKKIOUUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrrole-2-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.07
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 2.03

JChem

• Molar Refractivity: 82.1793 cm^3
• Polarizability: 30.641396 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.932487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1478724
• LogD (pH = 7.4): 2.1478727
• Log P: 2.1478727