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

• ChemBase ID: 606922
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H29N3O2/c1-27-17-2-3-18-19(9-17)25-20(24-18)4-5-23-21(26)13-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,14-16H,4-8,10-13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: HRHRDBOGUILJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.531265
• LogD (pH = 7.4): 2.8849714
• Log P: 2.8923833
• Molar Refractivity: 103.6691 cm^3
• Polarizability: 41.96747 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.79
• LOG S: -5.12
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6