4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholine

• ChemBase ID: 674981
• Molecular Formular: C17H21N5O5
• Molecular Mass: 375.37914
• Monoisotopic Mass: 375.1542688
• SMILES: c1(nn(nn1)CCOC)C1CN(C(=O)c2cc3c(OCCO3)cc2)CCO1
• Canonical SMILES: COCCn1nnc(n1)C1OCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N5O5/c1-24-6-5-22-19-16(18-20-22)15-11-21(4-7-25-15)17(23)12-2-3-13-14(10-12)27-9-8-26-13/h2-3,10,15H,4-9,11H2,1H3
• InChIKey: PAKNRZXYWXCSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholine
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-[2-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2-[2-(2-methoxyethyl)-2H-tetrazol-5-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.47529376
• LogD (pH = 7.4): 0.47529384
• Log P: 0.47529384
• Molar Refractivity: 107.0409 cm^3
• Polarizability: 35.752094 Å^3
• Polar Surface Area: 100.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.03
• LOG S: -3.27
• Polar Surface Area: 100.83 Å^2
• Rotatable Bonds: 5