N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3,5-dimethoxybenzamide

• ChemBase ID: 527138
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H21NO5/c1-22-15-9-13(10-16(11-15)23-2)19(21)20-8-7-14-12-24-17-5-3-4-6-18(17)25-14/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,20,21)
• InChIKey: NIIOOJNIIMODRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3,5-dimethoxybenzamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1667998
• LogD (pH = 7.4): 2.1667998
• Log P: 2.1667998
• Molar Refractivity: 92.5415 cm^3
• Polarizability: 35.80184 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.35
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6