6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 698021
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: c1(c(cc2c(c1)OCO2)C(=O)N)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1cc2OCOc2cc1C(=O)N
• InChI: InChI=1S/C17H16N2O4/c18-7-10-4-9-2-1-3-11(16(9)23-10)12-5-14-15(22-8-21-14)6-13(12)17(19)20/h1-3,5-6,10H,4,7-8,18H2,(H2,19,20)
• InChIKey: UZVIDZDCQRYSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.726145
• LogD (pH = 7.4): -0.6408102
• Log P: 1.2393454
• Molar Refractivity: 83.4323 cm^3
• Polarizability: 33.490437 Å^3
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -2.98
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 3