N-{3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase ID: 549915
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C20H26N2O2/c1-4-11-20(12-5-2)13-8-14-22(20)19(24)16-9-7-10-17(15-16)21-18(23)6-3/h4-5,7,9-10,15H,1-2,6,8,11-14H2,3H3,(H,21,23)
• InChIKey: NTAMRNUOXFPNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]phenyl}propanamide
• IUPAC Traditional name: N-{3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]phenyl}propanamide
• Synonyms: N-{3-[(2,2-diallylpyrrolidin-1-yl)carbonyl]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6386397
• LogD (pH = 7.4): 3.6386397
• Log P: 3.6386397
• Molar Refractivity: 99.3559 cm^3
• Polarizability: 37.085815 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.44
• LOG S: -4.52
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7