1-(2-hydroxyethyl)-N-{3-[methyl(phenyl)amino]propyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 635224
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCCCN(c1ccccc1)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-23(17-6-3-2-4-7-17)11-5-10-21-20(26)16-8-9-19-18(14-16)22-15-24(19)12-13-25/h2-4,6-9,14-15,25H,5,10-13H2,1H3,(H,21,26)
• InChIKey: ATNHBNTUBZAZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-{3-[methyl(phenyl)amino]propyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-{3-[methyl(phenyl)amino]propyl}-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-N-{3-[methyl(phenyl)amino]propyl}-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5019883
• LogD (pH = 7.4): 1.83154
• Log P: 1.8371189
• Molar Refractivity: 103.5156 cm^3
• Polarizability: 39.80568 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -3.57
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8