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

• ChemBase ID: 473767
• Molecular Formular: C30H34N4O3S
• Molecular Mass: 530.68096
• Monoisotopic Mass: 530.23516197
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(c3sccc3)ccc2OCC(=O)N(Cc2nocc2)C)CC1
• Canonical SMILES: O=C(N(Cc1nocc1)C)COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1
• InChI: InChI=1S/C30H34N4O3S/c1-22-6-4-7-27(23(22)2)34-14-12-33(13-15-34)19-25-18-24(29-8-5-17-38-29)9-10-28(25)36-21-30(35)32(3)20-26-11-16-37-31-26/h4-11,16-18H,12-15,19-21H2,1-3H3
• InChIKey: GRRZRCNJLLKZRD-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-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• Synonyms: 2-[2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]-N-(3-isoxazolylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.558538
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.242002
• LogD (pH = 7.4): 4.880146
• Log P: 5.2353106
• Molar Refractivity: 152.9536 cm^3
• Polarizability: 59.01702 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.82
• LOG S: -5.55
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 9