5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 360106
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(cc3c(c2)OCCO3)OC)CCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C17H22N4O3/c1-11-18-17(20-19-11)13-4-3-5-21(13)10-12-8-15-16(9-14(12)22-2)24-7-6-23-15/h8-9,13H,3-7,10H2,1-2H3,(H,18,19,20)
• InChIKey: WPXZADQGRPOWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.35923
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2726265
• LogD (pH = 7.4): 1.7065197
• Log P: 1.7617841
• Molar Refractivity: 90.7331 cm^3
• Polarizability: 34.459602 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.67
• LOG S: -1.17
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4