2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase ID: 553072
• Molecular Formular: C30H34N4O3S
• Molecular Mass: 530.68096
• Monoisotopic Mass: 530.23516197
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(c3sccc3)ccc2OCC(=O)NCc2onc(c2)C)CC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1)NCc1onc(c1)C
• InChI: InChI=1S/C30H34N4O3S/c1-21-6-4-7-27(23(21)3)34-13-11-33(12-14-34)19-25-17-24(29-8-5-15-38-29)9-10-28(25)36-20-30(35)31-18-26-16-22(2)32-37-26/h4-10,15-17H,11-14,18-20H2,1-3H3,(H,31,35)
• InChIKey: DXZOJQFBYFUJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• Synonyms: 2-[2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.703849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.988217
• LogD (pH = 7.4): 4.626364
• Log P: 4.981534
• Molar Refractivity: 153.0481 cm^3
• Polarizability: 58.93658 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.07
• LOG S: -6.64
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 9