3-chloro-4-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-benzothiophene-2-carboxamide

• ChemBase ID: 730286
• Molecular Formular: C16H17ClFNO3S
• Molecular Mass: 357.8274832
• Monoisotopic Mass: 357.06017031
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C16H17ClFNO3S/c17-13-12-10(18)2-1-3-11(12)23-14(13)15(21)19-8-16(9-20)4-6-22-7-5-16/h1-3,20H,4-9H2,(H,19,21)
• InChIKey: JZTFRENTQLNJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-4-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-4-fluoro-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.388844
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3217895
• LogD (pH = 7.4): 2.3217893
• Log P: 2.3217895
• Molar Refractivity: 87.6448 cm^3
• Polarizability: 34.482586 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -4.1
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4