3-(2-methoxyphenyl)-N-[2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase ID: 398994
• Molecular Formular: C23H24N4O3S
• Molecular Mass: 436.52666
• Monoisotopic Mass: 436.15691165
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)CCc2c(OC)cccc2)c3)c(nns1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C23H24N4O3S/c1-15-22(31-26-25-15)23(29)27-12-11-16-7-9-19(13-18(16)14-27)24-21(28)10-8-17-5-3-4-6-20(17)30-2/h3-7,9,13H,8,10-12,14H2,1-2H3,(H,24,28)
• InChIKey: DSZAJMNKUBMREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-{2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2470944
• LogD (pH = 7.4): 3.2470946
• Log P: 3.2470946
• Molar Refractivity: 122.1747 cm^3
• Polarizability: 45.111443 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -5.97
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5