N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

• ChemBase ID: 678226
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: c1(CN(C2CC2)Cc2nccs2)c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN(C1CC1)Cc1nccs1
• InChI: InChI=1S/C16H18N2O3S/c1-19-13-7-15-14(20-10-21-15)6-11(13)8-18(12-2-3-12)9-16-17-4-5-22-16/h4-7,12H,2-3,8-10H2,1H3
• InChIKey: IPVFXDGXXWLOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• Synonyms: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7677202
• LogD (pH = 7.4): 2.2891388
• Log P: 2.3022017
• Molar Refractivity: 83.19 cm^3
• Polarizability: 32.70657 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.32
• LOG S: -3.35
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6