N2-[(2-methoxyphenyl)methyl]-N2-(prop-2-en-1-yl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 662572
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(C(=O)N(Cc2c(OC)cccc2)CC=C)CCC1)C(=O)N
• Canonical SMILES: C=CCN(C(=O)C1CCCN1C(=O)N)Cc1ccccc1OC
• InChI: InChI=1S/C17H23N3O3/c1-3-10-19(12-13-7-4-5-9-15(13)23-2)16(21)14-8-6-11-20(14)17(18)22/h3-5,7,9,14H,1,6,8,10-12H2,2H3,(H2,18,22)
• InChIKey: LWHYVBPUJVNLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(2-methoxyphenyl)methyl]-N2-(prop-2-en-1-yl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-[(2-methoxyphenyl)methyl]-N2-(prop-2-en-1-yl)pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-allyl-N~2~-(2-methoxybenzyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5507145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1177166
• LogD (pH = 7.4): 1.1177166
• Log P: 1.1177166
• Molar Refractivity: 88.161 cm^3
• Polarizability: 33.851437 Å^3
• Polar Surface Area: 75.87 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: 1.06
• LOG S: -2.42
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6