N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 355321
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2n(c1=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H20N4O2S/c1-22(11-12-7-8-15-16(9-12)21-26-20-15)18(24)14-10-13-5-3-4-6-17(13)23(2)19(14)25/h7-10H,3-6,11H2,1-2H3
• InChIKey: QWBFLYVOHQVFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2850914
• LogD (pH = 7.4): 2.2850919
• Log P: 2.2850919
• Molar Refractivity: 103.1508 cm^3
• Polarizability: 39.208557 Å^3
• Polar Surface Area: 66.4 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: 1.89
• LOG S: -3.5
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3