5-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 750458
• Molecular Formular: C17H21N7O3
• Molecular Mass: 371.39374
• Monoisotopic Mass: 371.17058757
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)c2cc3ncn(c3cc2)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C17H21N7O3/c1-22-11-18-13-9-12(3-4-14(13)22)17(25)23-5-8-27-15(10-23)16-19-20-21-24(16)6-7-26-2/h3-4,9,11,15H,5-8,10H2,1-2H3
• InChIKey: WQELFLYRROSGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-1-methyl-1,3-benzodiazole
• Synonyms: 5-({2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}carbonyl)-1-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.1657
• LogD (pH = 7.4): -0.09622546
• Log P: -0.095241725
• Molar Refractivity: 110.0165 cm^3
• Polarizability: 37.420948 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.74
• LOG S: -1.73
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5