3-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-N-(2-methylphenyl)propanamide

• ChemBase ID: 407220
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CCNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C19H20N2O4/c1-13-6-2-3-7-14(13)21-18(22)10-11-20-19(23)17-12-24-15-8-4-5-9-16(15)25-17/h2-9,17H,10-12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ZAXMZYFSYWYIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-N-(2-methylphenyl)propanamide
• Synonyms: N-{3-[(2-methylphenyl)amino]-3-oxopropyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2557707
• LogD (pH = 7.4): 2.255769
• Log P: 2.2557707
• Molar Refractivity: 93.6667 cm^3
• Polarizability: 35.77975 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.28
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5