2-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 482599
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: n1(c(=O)c2c(s1)cccc2)CCN1CCOCC1
• Canonical SMILES: O=c1n(CCN2CCOCC2)sc2c1cccc2
• InChI: InChI=1S/C13H16N2O2S/c16-13-11-3-1-2-4-12(11)18-15(13)6-5-14-7-9-17-10-8-14/h1-4H,5-10H2
• InChIKey: XCLXIIORZOTBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-[2-(morpholin-4-yl)ethyl]-1,2-benzothiazol-3-one
• Synonyms: 2-(2-morpholin-4-ylethyl)-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9054112
• LogD (pH = 7.4): 1.370975
• Log P: 1.3817524
• Molar Refractivity: 71.4988 cm^3
• Polarizability: 28.014671 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.3
• LOG S: -2.24
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3