5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-1,3-benzothiazol-2-amine

• ChemBase ID: 764331
• Molecular Formular: C16H14ClN3OS
• Molecular Mass: 331.81986
• Monoisotopic Mass: 331.05461076
• SMILES: n1c(sc2c1cc(c1cc3c(OC(C3)CN)c(c1)Cl)cc2)N
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C16H14ClN3OS/c17-12-5-9(3-10-4-11(7-18)21-15(10)12)8-1-2-14-13(6-8)20-16(19)22-14/h1-3,5-6,11H,4,7,18H2,(H2,19,20)
• InChIKey: PBERCFYNHLRBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-1,3-benzothiazol-2-amine
• Synonyms: 5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.361189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36936754
• LogD (pH = 7.4): 1.4845303
• Log P: 3.3650663
• Molar Refractivity: 88.6362 cm^3
• Polarizability: 36.496216 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -3.1
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 2