3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 748385
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: O1c2c(OCC1CNCCC(=O)NCc1occc1)cccc2
• Canonical SMILES: O=C(NCc1ccco1)CCNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O4/c20-17(19-11-13-4-3-9-21-13)7-8-18-10-14-12-22-15-5-1-2-6-16(15)23-14/h1-6,9,14,18H,7-8,10-12H2,(H,19,20)
• InChIKey: UKWDSWCPSKGDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(furan-2-ylmethyl)propanamide
• Synonyms: 3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.357019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8091828
• LogD (pH = 7.4): -0.19617765
• Log P: 1.0981913
• Molar Refractivity: 83.9164 cm^3
• Polarizability: 33.05402 Å^3
• Polar Surface Area: 72.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -3.26
• Polar Surface Area: 72.73 Å^2
• Rotatable Bonds: 7