methyl 1-(2-methoxyethyl)-2-oxo-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 430464
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: c1(=O)n(c2c(n1CCOC)ccc(c2)C(=O)OC)CCn1cnnc1
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)CCn1cnnc1)C(=O)OC
• InChI: InChI=1S/C16H19N5O4/c1-24-8-7-21-13-4-3-12(15(22)25-2)9-14(13)20(16(21)23)6-5-19-10-17-18-11-19/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: YSWUJUMHCKDCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-2-oxo-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-2-oxo-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-2-oxo-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3-dihydro-1H-benzimidazole-5-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1381129
• LogD (pH = 7.4): 0.13838144
• Log P: 0.13838486
• Molar Refractivity: 91.4521 cm^3
• Polarizability: 33.71087 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.78
• LOG S: -2.38
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 8