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

• ChemBase ID: 648440
• Molecular Formular: C31H31N5O3S
• Molecular Mass: 553.67454
• Monoisotopic Mass: 553.21476088
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCN(c3ncccc3)CC2)c(OCC(=O)NCc2onc(c2)C)cc1
• Canonical SMILES: O=C(NCc1onc(c1)C)COc1ccc(cc1CN1CCN(CC1)c1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C31H31N5O3S/c1-22-16-25(39-34-22)18-33-31(37)20-38-28-10-9-23(27-21-40-29-7-3-2-6-26(27)29)17-24(28)19-35-12-14-36(15-13-35)30-8-4-5-11-32-30/h2-11,16-17,21H,12-15,18-20H2,1H3,(H,33,37)
• InChIKey: QVTOZBZAYQWGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.859091
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3335373
• LogD (pH = 7.4): 4.1110663
• Log P: 4.430353
• Molar Refractivity: 157.5725 cm^3
• Polarizability: 62.027004 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.74
• LOG S: -7.22
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 9