2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(furan-2-ylmethyl)amino]butan-1-ol

• ChemBase ID: 695625
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N(Cc1occc1)(Cc1cc2c(OCCO2)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccco1)Cc1ccc2c(c1)OCCO2)CO
• InChI: InChI=1S/C18H23NO4/c1-2-15(13-20)19(12-16-4-3-7-21-16)11-14-5-6-17-18(10-14)23-9-8-22-17/h3-7,10,15,20H,2,8-9,11-13H2,1H3
• InChIKey: PPBROAROIIDLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(furan-2-ylmethyl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(furan-2-ylmethyl)amino]butan-1-ol
• Synonyms: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2-furylmethyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11032019
• LogD (pH = 7.4): 1.6622827
• Log P: 2.4614904
• Molar Refractivity: 87.7967 cm^3
• Polarizability: 34.28643 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -3.17
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 7