N-(3-chloro-4-propanamidophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

• ChemBase ID: 388787
• Molecular Formular: C18H17ClN2O4
• Molecular Mass: 360.79158
• Monoisotopic Mass: 360.08768471
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CC)cc2)Cl)c2c(OCCO2)ccc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C18H17ClN2O4/c1-2-16(22)21-14-7-6-11(10-13(14)19)20-18(23)12-4-3-5-15-17(12)25-9-8-24-15/h3-7,10H,2,8-9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: RDGYAQUSAQKWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-propanamidophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-propanamidophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• Synonyms: N-[3-chloro-4-(propionylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.113642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.120554
• LogD (pH = 7.4): 3.120546
• Log P: 3.120554
• Molar Refractivity: 96.8436 cm^3
• Polarizability: 35.900528 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.91
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4