N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase ID: 724888
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: CCn1c(CCNC(=O)CN2CCCN(CC2)C)nc2c1cccc2
• InChI: InChI=1S/C19H29N5O/c1-3-24-17-8-5-4-7-16(17)21-18(24)9-10-20-19(25)15-23-12-6-11-22(2)13-14-23/h4-5,7-8H,3,6,9-15H2,1-2H3,(H,20,25)
• InChIKey: ZZWILMZATGXTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC Traditional name: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• Synonyms: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.798144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.27199
• LogD (pH = 7.4): -0.37482122
• Log P: 0.8933601
• Molar Refractivity: 100.9019 cm^3
• Polarizability: 40.211872 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.48
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6