N-[2-(adamantan-1-yl)-2-hydroxyethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 580416
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(CNC(=O)c1cc2ncn(c2cc1)CCO)O
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC(C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C22H29N3O3/c26-4-3-25-13-24-18-8-17(1-2-19(18)25)21(28)23-12-20(27)22-9-14-5-15(10-22)7-16(6-14)11-22/h1-2,8,13-16,20,26-27H,3-7,9-12H2,(H,23,28)
• InChIKey: WUPPSGLFXFJLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(1-adamantyl)-2-hydroxyethyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125166
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5962007
• LogD (pH = 7.4): 1.6620222
• Log P: 1.6629491
• Molar Refractivity: 106.2796 cm^3
• Polarizability: 42.231373 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.4
• LOG S: -4.04
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6