N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]thiolan-3-amine

• ChemBase ID: 383830
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1c([nH]c2c1cc(cc2)OC)CNC1CCSC1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC1CSCC1
• InChI: InChI=1S/C13H17N3OS/c1-17-10-2-3-11-12(6-10)16-13(15-11)7-14-9-4-5-18-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3,(H,15,16)
• InChIKey: FYGQDFDGNBZKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]thiolan-3-amine
• IUPAC Traditional name: N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]thiolan-3-amine
• Synonyms: N-[(5-methoxy-1H-benzimidazol-2-yl)methyl]tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0673634
• LogD (pH = 7.4): 0.66052437
• Log P: 1.370141
• Molar Refractivity: 73.7484 cm^3
• Polarizability: 30.236248 Å^3
• Polar Surface Area: 49.94 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: 1.91
• LOG S: -1.74
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4