(2H-1,3-benzodioxol-5-ylmethyl)({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase ID: 550886
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: n1(c(CN(Cc2cnccc2)Cc2cc3c(OCO3)cc2)ccc1)c1ncccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccn1c1ccccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H22N4O2/c1-2-11-26-24(7-1)28-12-4-6-21(28)17-27(16-20-5-3-10-25-14-20)15-19-8-9-22-23(13-19)30-18-29-22/h1-14H,15-18H2
• InChIKey: YMAVFIBLQWBBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2061298
• LogD (pH = 7.4): 3.7652495
• Log P: 4.027455
• Molar Refractivity: 125.2224 cm^3
• Polarizability: 44.54065 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.22
• LOG S: -2.54
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7