methyl N-[2-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]carbamate

• ChemBase ID: 864110
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(nc2c(s1)CCCC2)C1c2c(NC(=O)C1)cc(NC(=O)OC)cc2
• Canonical SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CC2c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H19N3O3S/c1-24-18(23)19-10-6-7-11-12(9-16(22)20-14(11)8-10)17-21-13-4-2-3-5-15(13)25-17/h6-8,12H,2-5,9H2,1H3,(H,19,23)(H,20,22)
• InChIKey: YXOJFRRTFGDXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[2-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]carbamate
• IUPAC Traditional name: methyl N-[2-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-quinolin-7-yl]carbamate
• Synonyms: methyl [2-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8200655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0328536
• LogD (pH = 7.4): 3.0334148
• Log P: 3.0334234
• Molar Refractivity: 96.9723 cm^3
• Polarizability: 35.787945 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.72
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 3