N-[(5-chlorothiophen-2-yl)methyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase ID: 430820
• Molecular Formular: C16H16ClN3O2S
• Molecular Mass: 349.83514
• Monoisotopic Mass: 349.06517545
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCc1sc(cc1)Cl
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCc1ccc(s1)Cl)cccc2
• InChI: InChI=1S/C16H16ClN3O2S/c17-14-6-5-11(23-14)9-18-16(22)7-8-20-13-4-2-1-3-12(13)19-15(20)10-21/h1-6,21H,7-10H2,(H,18,22)
• InChIKey: KYONGMYTFJPUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.851694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2781246
• LogD (pH = 7.4): 2.3274515
• Log P: 2.3281214
• Molar Refractivity: 88.9782 cm^3
• Polarizability: 35.857876 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.76
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6