N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 781029
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: C(=O)(N(C1CC1)Cc1cc2c(OCO2)cc1)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O3/c1-2-11-22-18-6-4-3-5-17(18)21(24)23(16-8-9-16)13-15-7-10-19-20(12-15)26-14-25-19/h2-7,10,12,16,22H,1,8-9,11,13-14H2
• InChIKey: KRFGQKNFJRJGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.920584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9380047
• LogD (pH = 7.4): 3.9385307
• Log P: 3.9385374
• Molar Refractivity: 101.877 cm^3
• Polarizability: 38.274017 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.78
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7