N-(cyclohex-1-en-1-ylmethyl)-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 695539
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCC1=CCCCC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C17H21N3O2/c21-9-8-20-12-19-15-10-14(6-7-16(15)20)17(22)18-11-13-4-2-1-3-5-13/h4,6-7,10,12,21H,1-3,5,8-9,11H2,(H,18,22)
• InChIKey: NUEKWBHOMZJOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5875175
• LogD (pH = 7.4): 1.6531284
• Log P: 1.6540519
• Molar Refractivity: 86.6506 cm^3
• Polarizability: 33.620865 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.21
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5