2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase ID: 354215
• Molecular Formular: C25H31N3O4S
• Molecular Mass: 469.59634
• Monoisotopic Mass: 469.20352749
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1nc2c(s1)CCCC2)c1ccccc1C
• InChI: InChI=1S/C25H31N3O4S/c1-17-8-3-4-9-18(17)25(15-23(30)28(24(25)31)12-7-13-32-2)14-21(29)26-16-22-27-19-10-5-6-11-20(19)33-22/h3-4,8-9H,5-7,10-16H2,1-2H3,(H,26,29)
• InChIKey: ARSHNOIKBGQLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• Synonyms: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4451058
• LogD (pH = 7.4): 2.4455116
• Log P: 2.445517
• Molar Refractivity: 126.4285 cm^3
• Polarizability: 48.684937 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -6.1
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 8