N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 506677
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCCc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H23N3OS/c1-24-14-16-8-3-2-7-15(16)13-18(24)21(25)22-12-6-11-20-23-17-9-4-5-10-19(17)26-20/h2-5,7-10,18H,6,11-14H2,1H3,(H,22,25)
• InChIKey: BFJTVVZJKKIVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9410398
• LogD (pH = 7.4): 3.355788
• Log P: 3.5247436
• Molar Refractivity: 104.9238 cm^3
• Polarizability: 41.969296 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.71
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5