3-[2-(azepan-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 519803
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCCCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(C1=O)CCN(C)C)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C23H33N3O4/c1-24(2)13-14-26-21(28)17-23(22(26)29,18-9-8-10-19(15-18)30-3)16-20(27)25-11-6-4-5-7-12-25/h8-10,15H,4-7,11-14,16-17H2,1-3H3
• InChIKey: MUFQBUTYODLAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-[2-(1-azepanyl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.593876
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5117209
• LogD (pH = 7.4): 0.23513544
• Log P: 1.3836535
• Molar Refractivity: 115.4559 cm^3
• Polarizability: 44.876793 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -2.53
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5