3-(1,4-dioxan-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 712845
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCC(C)C)CC1OCCOC1
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ccc(c2)C(=O)O)CC1COCCO1)C
• InChI: InChI=1S/C18H24N2O5/c1-12(2)5-6-19-15-4-3-13(17(21)22)9-16(15)20(18(19)23)10-14-11-24-7-8-25-14/h3-4,9,12,14H,5-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: XDGZHELVTXLIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-dioxan-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 3-(1,4-dioxan-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 3-(1,4-dioxan-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9770951
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7667159
• LogD (pH = 7.4): -0.87385964
• Log P: 2.2982004
• Molar Refractivity: 91.6932 cm^3
• Polarizability: 35.22079 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -4.21
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6