3-{2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 471937
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C24H26N2O5/c1-15-11-18(12-16(2)23(15)30-3)22(28)17-7-6-10-25(13-17)21(27)14-26-19-8-4-5-9-20(19)31-24(26)29/h4-5,8-9,11-12,17H,6-7,10,13-14H2,1-3H3
• InChIKey: JIYJMPGJVWFZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.171381
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1665142
• LogD (pH = 7.4): 3.1665142
• Log P: 3.1665142
• Molar Refractivity: 115.6709 cm^3
• Polarizability: 44.233875 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.22
• LOG S: -3.6
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4