2-butyl-N-[2-(morpholin-4-ylmethyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 548041
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C20H29N3O2/c1-2-3-8-18-9-6-11-23(18)20(24)21-19-10-5-4-7-17(19)16-22-12-14-25-15-13-22/h4-7,9-10,18H,2-3,8,11-16H2,1H3,(H,21,24)
• InChIKey: CGUZIJGZCRGRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-[2-(morpholin-4-ylmethyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-[2-(morpholin-4-ylmethyl)phenyl]-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-[2-(morpholin-4-ylmethyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.886886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4416127
• LogD (pH = 7.4): 3.2041783
• Log P: 3.2315845
• Molar Refractivity: 103.5027 cm^3
• Polarizability: 38.95826 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.59
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6