N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide

• ChemBase ID: 328146
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)COCC1OCCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)COCC1CCCCO1
• InChI: InChI=1S/C18H25N3O4/c1-23-13-5-6-15-16(10-13)21-17(20-15)7-8-19-18(22)12-24-11-14-4-2-3-9-25-14/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BUWUUBPXTAMXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide
• IUPAC Traditional name: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide
• Synonyms: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744499
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6845454
• LogD (pH = 7.4): 1.0382513
• Log P: 1.0456631
• Molar Refractivity: 92.6844 cm^3
• Polarizability: 37.442833 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -3.05
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 8