1-[4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 743103
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: N1(C(=O)c2cc(sc2)C(=O)C)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)C)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO4S/c1-11-15-9-17(24-4)16(23-3)7-13(15)5-6-20(11)19(22)14-8-18(12(2)21)25-10-14/h7-11H,5-6H2,1-4H3
• InChIKey: ZTEWDALSEZYLOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophen-2-yl]ethanone
• Synonyms: 1-{4-[(6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763202
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6073613
• LogD (pH = 7.4): 2.6073613
• Log P: 2.6073613
• Molar Refractivity: 97.4899 cm^3
• Polarizability: 36.87197 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -3.79
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4