3-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 313743
• Molecular Formular: C28H29N3O5
• Molecular Mass: 487.54696
• Monoisotopic Mass: 487.21072104
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(c2nc3c(o2)cccc3)CCC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCCC(C2)c2nc3c(o2)cccc3)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C28H29N3O5/c1-35-21-12-8-19(9-13-21)28(16-25(33)31(27(28)34)20-10-11-20)15-24(32)30-14-4-5-18(17-30)26-29-22-6-2-3-7-23(22)36-26/h2-3,6-9,12-13,18,20H,4-5,10-11,14-17H2,1H3
• InChIKey: QETUQMKIEFXISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.57803
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4309318
• LogD (pH = 7.4): 2.4309328
• Log P: 2.4309328
• Molar Refractivity: 130.653 cm^3
• Polarizability: 52.02578 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.16
• LOG S: -5.7
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5