N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 722333
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1CN(CC1)CCCOC)cc2)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H26N4O2/c1-13-20-16-5-4-15(10-17(16)21-13)18(23)19-11-14-6-8-22(12-14)7-3-9-24-2/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UDTMDWOWFOWQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.36
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 0.88

JChem

• Molar Refractivity: 94.8625 cm^3
• Polarizability: 37.304432 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.2147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0977006
• LogD (pH = 7.4): -1.4888712
• Log P: 0.55426425