4-{[methyl(oxan-4-yl)amino]methyl}-N-(1-methyl-1H-1,3-benzodiazol-5-yl)benzamide

• ChemBase ID: 695256
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c2c(n(c1)C)ccc(NC(=O)c1ccc(CN(C3CCOCC3)C)cc1)c2
• Canonical SMILES: CN(C1CCOCC1)Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C22H26N4O2/c1-25(19-9-11-28-12-10-19)14-16-3-5-17(6-4-16)22(27)24-18-7-8-21-20(13-18)23-15-26(21)2/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: YYCHEDQPINZAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[methyl(oxan-4-yl)amino]methyl}-N-(1-methyl-1H-1,3-benzodiazol-5-yl)benzamide
• IUPAC Traditional name: 4-{[methyl(oxan-4-yl)amino]methyl}-N-(1-methyl-1,3-benzodiazol-5-yl)benzamide
• Synonyms: N-(1-methyl-1H-benzimidazol-5-yl)-4-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1570015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1392535
• LogD (pH = 7.4): 0.62117094
• Log P: 2.4776478
• Molar Refractivity: 112.4169 cm^3
• Polarizability: 43.40222 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.83
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5