1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethylazepan-4-amine

• ChemBase ID: 654220
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CCC(N(C)C)CCC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C17H26N2O3/c1-18(2)14-5-4-7-19(8-6-14)11-13-9-16-17(22-12-21-16)10-15(13)20-3/h9-10,14H,4-8,11-12H2,1-3H3
• InChIKey: JWWBRPQFIQHCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethylazepan-4-amine
• Synonyms: 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N,N-dimethylazepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7434428
• LogD (pH = 7.4): -0.8756797
• Log P: 1.9243736
• Molar Refractivity: 86.9265 cm^3
• Polarizability: 34.20186 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -2.25
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4