3-{2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 582463
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H16N4O2S/c1-20(11-12-6-7-13-14(10-12)19-24-18-13)8-9-21-15-4-2-3-5-16(15)23-17(21)22/h2-7,10H,8-9,11H2,1H3
• InChIKey: HDXSHRSZUQBNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.39435446
• LogD (pH = 7.4): 2.1675603
• Log P: 3.0824394
• Molar Refractivity: 92.4942 cm^3
• Polarizability: 36.25255 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.12
• LOG S: -3.34
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5