(2,1,3-benzothiadiazol-5-ylmethyl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase ID: 441567
• Molecular Formular: C17H23N5O3S2
• Molecular Mass: 409.52622
• Monoisotopic Mass: 409.12423162
• SMILES: c1(n(c(cn1)CN(Cc1cc2c(nsn2)cc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H23N5O3S2/c1-4-27(23,24)17-18-10-14(22(17)7-8-25-3)12-21(2)11-13-5-6-15-16(9-13)20-26-19-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3
• InChIKey: JNBCGPCJPFZYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl){[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792173
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.416993
• LogD (pH = 7.4): 1.7870203
• Log P: 1.7945322
• Molar Refractivity: 106.6107 cm^3
• Polarizability: 42.250797 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.5
• LOG S: -0.21
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 7