2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase ID: 681580
• Molecular Formular: C27H29N3O4S
• Molecular Mass: 491.60186
• Monoisotopic Mass: 491.18787742
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1nc(sc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1csc(n1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C27H29N3O4S/c1-19-9-6-7-12-22(19)27(16-24(32)30(26(27)33)13-8-14-34-2)15-23(31)28-17-21-18-35-25(29-21)20-10-4-3-5-11-20/h3-7,9-12,18H,8,13-17H2,1-2H3,(H,28,31)
• InChIKey: HWKSZFLFUUMBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• Synonyms: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.212533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0198739
• LogD (pH = 7.4): 3.0199816
• Log P: 3.019983
• Molar Refractivity: 144.6844 cm^3
• Polarizability: 52.44924 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -6.62
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 9