5-(2H-1,3-benzodioxol-5-yl)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine

• ChemBase ID: 392939
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(N2C(c3cc(OC)ccc3)CCC2)nc(c2cc3c(OCO3)cc2)cnn1
• Canonical SMILES: COc1cccc(c1)C1CCCN1c1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N4O3/c1-26-16-5-2-4-15(10-16)18-6-3-9-25(18)21-23-17(12-22-24-21)14-7-8-19-20(11-14)28-13-27-19/h2,4-5,7-8,10-12,18H,3,6,9,13H2,1H3
• InChIKey: OTXPKQMAUZGTRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.545386
• LogD (pH = 7.4): 3.5454698
• Log P: 3.545471
• Molar Refractivity: 105.7783 cm^3
• Polarizability: 40.954727 Å^3
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.92
• LOG S: -3.0
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 3