methyl 1-(2-methoxyethyl)-2-oxo-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 683683
• Molecular Formular: C18H18N6O4
• Molecular Mass: 382.37332
• Monoisotopic Mass: 382.13895309
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1nc2n(n1)cccn2
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1nc2n(n1)cccn2)C(=O)OC
• InChI: InChI=1S/C18H18N6O4/c1-27-9-8-22-13-5-4-12(16(25)28-2)10-14(13)23(18(22)26)11-15-20-17-19-6-3-7-24(17)21-15/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: OTVNQUUHAAOYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-2-oxo-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-2-oxo-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-2-oxo-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.30119
• LogD (pH = 7.4): 2.3011916
• Log P: 2.3011916
• Molar Refractivity: 110.9656 cm^3
• Polarizability: 37.127575 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.04
• LOG S: -2.88
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 7