2-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 441447
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1(c(=O)c2c(s1)cccc2)CC1CNCC1
• Canonical SMILES: O=c1n(CC2CNCC2)sc2c1cccc2
• InChI: InChI=1S/C12H14N2OS/c15-12-10-3-1-2-4-11(10)16-14(12)8-9-5-6-13-7-9/h1-4,9,13H,5-8H2
• InChIKey: RIETYQWYBZJBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-(pyrrolidin-3-ylmethyl)-1,2-benzothiazol-3-one
• Synonyms: 2-(pyrrolidin-3-ylmethyl)-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9573854
• LogD (pH = 7.4): -1.8424717
• Log P: 1.2829553
• Molar Refractivity: 64.6798 cm^3
• Polarizability: 25.473316 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.41
• LOG S: -2.11
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 2