N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 338569
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2cc3c(nsn3)cc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H17N5O2S/c1-11-2-4-13(9-16(11)23-7-6-19-18(23)25)17(24)20-10-12-3-5-14-15(8-12)22-26-21-14/h2-5,8-9H,6-7,10H2,1H3,(H,19,25)(H,20,24)
• InChIKey: MYJDASYTBZODJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.77012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2494674
• LogD (pH = 7.4): 2.2494678
• Log P: 2.2494678
• Molar Refractivity: 99.7526 cm^3
• Polarizability: 37.963387 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.19
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4