1-methyl-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 736622
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(c1n(ccc1)C)N(Cc1c(cc(c(c1)OC)OC)OC)C(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)c1cccn1C)C(C)C)OC
• InChI: InChI=1S/C19H26N2O4/c1-13(2)21(19(22)15-8-7-9-20(15)3)12-14-10-17(24-5)18(25-6)11-16(14)23-4/h7-11,13H,12H2,1-6H3
• InChIKey: PSRCVGRHEINAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-isopropyl-1-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrole-2-carboxamide
• Synonyms: N-isopropyl-1-methyl-N-(2,4,5-trimethoxybenzyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5196419
• LogD (pH = 7.4): 2.5196419
• Log P: 2.5196419
• Molar Refractivity: 97.6324 cm^3
• Polarizability: 37.153294 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.89
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 7