N'1-[3-(3-phenylpropanamido)phenyl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 406878
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C1(C(=O)Nc2cc(NC(=O)CCc3ccccc3)ccc2)(CC1)C(=O)N
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1(CC1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c21-18(25)20(11-12-20)19(26)23-16-8-4-7-15(13-16)22-17(24)10-9-14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H2,21,25)(H,22,24)(H,23,26)
• InChIKey: JWALJPJTEBCOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[3-(3-phenylpropanamido)phenyl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[3-(3-phenylpropanamido)phenyl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{3-[(3-phenylpropanoyl)amino]phenyl}cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.150585
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4481356
• LogD (pH = 7.4): 2.448135
• Log P: 2.4481356
• Molar Refractivity: 100.5465 cm^3
• Polarizability: 37.530994 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.31
• LOG S: -2.88
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7