(3-{[3-methyl-2-(1-methyl-1H-imidazole-2-carbonyl)-1-benzofuran-4-yl]oxy}propyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 2765
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: o1c(c(c2c(cccc12)OCCCNCc1cccnc1)C)C(=O)c1n(C)ccn1
• Canonical SMILES: Cn1ccnc1C(=O)c1oc2c(c1C)c(OCCCNCc1cccnc1)ccc2
• InChI: InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3
• InChIKey: VZBQJKIOAOUYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[3-methyl-2-(1-methyl-1H-imidazole-2-carbonyl)-1-benzofuran-4-yl]oxy}propyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (3-{[3-methyl-2-(1-methylimidazole-2-carbonyl)-1-benzofuran-4-yl]oxy}propyl)(pyridin-3-ylmethyl)amine
• Synonyms: (1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone

Database IDs

• PubChem SID: 160966213; 46505140
• PubChem CID: 446386

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5060954
• LogD (pH = 7.4): 0.96146303
• Log P: 2.5525815
• Molar Refractivity: 114.2307 cm^3
• Polarizability: 44.976925 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -3.98
• Solubility (Water): 4.25e-02 g/l

DETAILS

DrugBank - DB03062

Drug information: experimental