3-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(1-phenylethyl)propanamide

• ChemBase ID: 642167
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N(C(=O)CCNCc1cc2c(OCO2)cc1)C(c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O3/c1-14(16-5-3-2-4-6-16)21-19(22)9-10-20-12-15-7-8-17-18(11-15)24-13-23-17/h2-8,11,14,20H,9-10,12-13H2,1H3,(H,21,22)
• InChIKey: CKPGIDLKBTXPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(1-phenylethyl)propanamide
• IUPAC Traditional name: 3-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(1-phenylethyl)propanamide
• Synonyms: 3-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(1-phenylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.135422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55164045
• LogD (pH = 7.4): 0.99621254
• Log P: 2.4276059
• Molar Refractivity: 91.6072 cm^3
• Polarizability: 36.1625 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -3.85
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7