3-(2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]amino}phenyl)-N-methylpropanamide

• ChemBase ID: 549646
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O4/c1-21-19(24)11-10-14-6-2-3-7-16(14)23-20(25)22-12-15-13-26-17-8-4-5-9-18(17)27-15/h2-9,15H,10-13H2,1H3,(H,21,24)(H2,22,23,25)
• InChIKey: MFRARGQLNYPBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]amino}phenyl)-N-methylpropanamide
• IUPAC Traditional name: 3-(2-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]amino}phenyl)-N-methylpropanamide
• Synonyms: 3-[2-({[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.273842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9747576
• LogD (pH = 7.4): 1.9747571
• Log P: 1.9747576
• Molar Refractivity: 101.8385 cm^3
• Polarizability: 38.834988 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.21
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6