N-(2H-1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carboxamide

• ChemBase ID: 832594
• Molecular Formular: C16H20N6O5
• Molecular Mass: 376.3672
• Monoisotopic Mass: 376.14951777
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)Nc2cc3c(OCO3)cc2)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N6O5/c1-24-6-5-22-15(18-19-20-22)14-9-21(4-7-25-14)16(23)17-11-2-3-12-13(8-11)27-10-26-12/h2-3,8,14H,4-7,9-10H2,1H3,(H,17,23)
• InChIKey: IGPGQHRWKLRXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine-4-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452846
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.071582004
• LogD (pH = 7.4): 0.07158167
• Log P: 0.071582034
• Molar Refractivity: 106.4375 cm^3
• Polarizability: 35.293354 Å^3
• Polar Surface Area: 112.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.29
• LOG S: -3.01
• Polar Surface Area: 112.86 Å^2
• Rotatable Bonds: 5