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

• ChemBase ID: 705115
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(nc2c(n1CCC)ccc(C(=O)N1CCOCC1)c2)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1c(NCc2cccc(c2)C)nc2c1ccc(c2)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H28N4O2/c1-3-9-27-21-8-7-19(22(28)26-10-12-29-13-11-26)15-20(21)25-23(27)24-16-18-6-4-5-17(2)14-18/h4-8,14-15H,3,9-13,16H2,1-2H3,(H,24,25)
• InChIKey: OIXFLFJJGOWYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3013089
• LogD (pH = 7.4): 3.8225107
• Log P: 3.836925
• Molar Refractivity: 116.405 cm^3
• Polarizability: 44.588932 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: 2.49
• LOG S: -4.84
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6