N-(2H-1,3-benzodioxol-5-yl)-7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 410165
• Molecular Formular: C24H20ClN3O4
• Molecular Mass: 449.8863
• Monoisotopic Mass: 449.11423382
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H20ClN3O4/c25-20-4-2-1-3-19(20)23(29)26-17-6-5-15-9-10-28(13-16(15)11-17)24(30)27-18-7-8-21-22(12-18)32-14-31-21/h1-8,11-12H,9-10,13-14H2,(H,26,29)(H,27,30)
• InChIKey: YFDFHWVMIVQKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-7-(2-chlorobenzamido)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-7-[(2-chlorobenzoyl)amino]-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.005215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4082875
• LogD (pH = 7.4): 4.408286
• Log P: 4.4082875
• Molar Refractivity: 123.4185 cm^3
• Polarizability: 45.86835 Å^3
• Polar Surface Area: 79.9 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: 2.8
• LOG S: -5.97
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3