4-(2,1,3-benzothiadiazol-4-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 422452
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: c12C(c3c4nsnc4ccc3)CC(=O)Nc2cc(c(c1OC)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)cc2c1C(CC(=O)N2)c1cccc2c1nsn2
• InChI: InChI=1S/C18H17N3O4S/c1-23-13-8-12-15(18(25-3)17(13)24-2)10(7-14(22)19-12)9-5-4-6-11-16(9)21-26-20-11/h4-6,8,10H,7H2,1-3H3,(H,19,22)
• InChIKey: SEUPDMLVFTXQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzothiadiazol-4-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazol-4-yl)-5,6,7-trimethoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(2,1,3-benzothiadiazol-4-yl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501595
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.608057
• LogD (pH = 7.4): 2.6080568
• Log P: 2.6080573
• Molar Refractivity: 98.7015 cm^3
• Polarizability: 37.956394 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -3.66
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4