N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 490249
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: n1c(scc1CN(C(=O)c1n(ccc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cccn1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N3OS/c1-19-10-6-9-15(19)17(21)20(2)11-14-12-22-16(18-14)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3
• InChIKey: FBECFCVFMDVEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
• Synonyms: N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9841998
• LogD (pH = 7.4): 2.9843063
• Log P: 2.9843075
• Molar Refractivity: 98.8632 cm^3
• Polarizability: 33.95583 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.86
• LOG S: -3.06
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4