N-[(3-methylphenyl)methyl]-5-(1,4-oxazepane-4-carbonyl)-1-propyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 672141
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(nc2c(n1CCC)ccc(C(=O)N1CCCOCC1)c2)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1c(NCc2cccc(c2)C)nc2c1ccc(c2)C(=O)N1CCOCCC1
• InChI: InChI=1S/C24H30N4O2/c1-3-10-28-22-9-8-20(23(29)27-11-5-13-30-14-12-27)16-21(22)26-24(28)25-17-19-7-4-6-18(2)15-19/h4,6-9,15-16H,3,5,10-14,17H2,1-2H3,(H,25,26)
• InChIKey: YAXLXVIRNFUQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-5-(1,4-oxazepane-4-carbonyl)-1-propyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-5-(1,4-oxazepane-4-carbonyl)-1-propyl-1,3-benzodiazol-2-amine
• Synonyms: N-(3-methylbenzyl)-5-(1,4-oxazepan-4-ylcarbonyl)-1-propyl-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3603332
• LogD (pH = 7.4): 3.882423
• Log P: 3.8968847
• Molar Refractivity: 121.2704 cm^3
• Polarizability: 46.432987 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -5.37
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6