2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide

• ChemBase ID: 844732
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: c1(cc(c2cc3c(OCCO3)cc2)ccc1Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H14ClNO3/c1-18-16(19)12-8-10(2-4-13(12)17)11-3-5-14-15(9-11)21-7-6-20-14/h2-5,8-9H,6-7H2,1H3,(H,18,19)
• InChIKey: MINWPWJOYLEOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide
• IUPAC Traditional name: 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide
• Synonyms: 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5432005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8119648
• LogD (pH = 7.4): 2.8119645
• Log P: 2.8119648
• Molar Refractivity: 80.9315 cm^3
• Polarizability: 32.129745 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.28
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2