(2H-1,3-benzodioxol-4-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 614584
• Molecular Formular: C18H21NO3S
• Molecular Mass: 331.42924
• Monoisotopic Mass: 331.12421454
• SMILES: c1(c2OCOc2ccc1)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccc2c1OCO2)Cc1cscc1
• InChI: InChI=1S/C18H21NO3S/c1-3-15(18-17(5-1)21-13-22-18)10-19(9-14-6-8-23-12-14)11-16-4-2-7-20-16/h1,3,5-6,8,12,16H,2,4,7,9-11,13H2
• InChIKey: ITHJPDOFXAQDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-4-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-4-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: (1,3-benzodioxol-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5976355
• LogD (pH = 7.4): 3.1762402
• Log P: 3.4613802
• Molar Refractivity: 90.3407 cm^3
• Polarizability: 35.414192 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -3.67
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6