1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 723139
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: c12c(non1)ccc(c2)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H15N3O2S/c1-10(19)15-6-12(9-21-15)8-18(2)7-11-3-4-13-14(5-11)17-20-16-13/h3-6,9H,7-8H2,1-2H3
• InChIKey: JRHRZBUFKZUNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91376
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.103596
• LogD (pH = 7.4): 2.3541315
• Log P: 2.4596672
• Molar Refractivity: 82.5828 cm^3
• Polarizability: 32.01205 Å^3
• Polar Surface Area: 59.23 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: 2.35
• LOG S: -2.4
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5