N-(2H-1,3-benzodioxol-5-ylmethyl)-2-ethyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 632025
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C1(C(=O)N(Cc2cc3c(OCO3)cc2)C)N(Cc2c(C1)cccc2)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N2O3/c1-3-23-13-17-7-5-4-6-16(17)11-18(23)21(24)22(2)12-15-8-9-19-20(10-15)26-14-25-19/h4-10,18H,3,11-14H2,1-2H3
• InChIKey: RTQISVGPRXEAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-ethyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0670305
• LogD (pH = 7.4): 2.6739023
• Log P: 2.9893947
• Molar Refractivity: 100.4839 cm^3
• Polarizability: 39.1147 Å^3
• Polar Surface Area: 42.01 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: 3.29
• LOG S: -4.58
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4