2-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 395168
• Molecular Formular: C16H18ClN3O5
• Molecular Mass: 367.78422
• Monoisotopic Mass: 367.09349837
• SMILES: n1(c(nc(n1)CCOC)Cc1c(cc2c(c1)OCCO2)Cl)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)Cc1cc2OCCOc2cc1Cl)CC(=O)O
• InChI: InChI=1S/C16H18ClN3O5/c1-23-3-2-14-18-15(20(19-14)9-16(21)22)7-10-6-12-13(8-11(10)17)25-5-4-24-12/h6,8H,2-5,7,9H2,1H3,(H,21,22)
• InChIKey: BNJWHZRKAQDXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: [5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2778563
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.57389486
• LogD (pH = 7.4): -1.8052719
• Log P: 1.4145564
• Molar Refractivity: 100.9221 cm^3
• Polarizability: 34.301613 Å^3
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.71
• LOG S: -2.95
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 7