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

• ChemBase ID: 700440
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCCc1c(OCCC)cccc1)C
• Canonical SMILES: CCCOc1ccccc1CCCNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C23H30N2O2/c1-3-15-27-22-13-7-6-9-18(22)12-8-14-24-23(26)21-16-19-10-4-5-11-20(19)17-25(21)2/h4-7,9-11,13,21H,3,8,12,14-17H2,1-2H3,(H,24,26)
• InChIKey: ALBGBCGSPSTYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.614522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6569679
• LogD (pH = 7.4): 4.071612
• Log P: 4.2405663
• Molar Refractivity: 110.1635 cm^3
• Polarizability: 42.87714 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.22
• LOG S: -5.48
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8