3-amino-N-[3-(3,4-diethoxyphenyl)propyl]benzamide

• ChemBase ID: 862547
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C(=O)(c1cc(N)ccc1)NCCCc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(CCCNC(=O)c2cccc(c2)N)ccc1OCC
• InChI: InChI=1S/C20H26N2O3/c1-3-24-18-11-10-15(13-19(18)25-4-2)7-6-12-22-20(23)16-8-5-9-17(21)14-16/h5,8-11,13-14H,3-4,6-7,12,21H2,1-2H3,(H,22,23)
• InChIKey: ZDBFAKRFFLUUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[3-(3,4-diethoxyphenyl)propyl]benzamide
• IUPAC Traditional name: 3-amino-N-[3-(3,4-diethoxyphenyl)propyl]benzamide
• Synonyms: 3-amino-N-[3-(3,4-diethoxyphenyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.14979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0723238
• LogD (pH = 7.4): 3.0745838
• Log P: 3.0746126
• Molar Refractivity: 101.1257 cm^3
• Polarizability: 38.136158 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -4.38
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 9