4-{3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]propanamido}benzamide

• ChemBase ID: 646450
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: O1c2c(OCC1CNCCC(=O)Nc1ccc(C(=O)N)cc1)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H21N3O4/c20-19(24)13-5-7-14(8-6-13)22-18(23)9-10-21-11-15-12-25-16-3-1-2-4-17(16)26-15/h1-8,15,21H,9-12H2,(H2,20,24)(H,22,23)
• InChIKey: HXSGSFKLARTSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]propanamido}benzamide
• IUPAC Traditional name: 4-{3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]propanamido}benzamide
• Synonyms: 4-({3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]propanoyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.513151
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7254152
• LogD (pH = 7.4): -0.112199634
• Log P: 1.1816802
• Molar Refractivity: 97.5497 cm^3
• Polarizability: 37.168743 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.71
• LOG S: -3.25
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 7