N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 779964
• Molecular Formular: C20H18N4OS
• Molecular Mass: 362.44812
• Monoisotopic Mass: 362.12013222
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C20H18N4OS/c1-12-4-6-17-15(8-12)16(9-13(2)21-17)20(25)24(3)11-14-5-7-18-19(10-14)23-26-22-18/h4-10H,11H2,1-3H3
• InChIKey: FMKHRHUVHZHOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,6-trimethylquinoline-4-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9366693
• LogD (pH = 7.4): 3.941722
• Log P: 3.9417865
• Molar Refractivity: 103.5788 cm^3
• Polarizability: 41.059364 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -5.51
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3