{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine

• ChemBase ID: 586505
• Molecular Formular: C21H29ClN4O3
• Molecular Mass: 420.93296
• Monoisotopic Mass: 420.19281849
• SMILES: c1(nc2n(c1CNCC1OCCOC1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCC1COCCO1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H29ClN4O3/c22-16-6-7-19-24-20(21(27)25-8-4-2-1-3-5-9-25)18(26(19)14-16)13-23-12-17-15-28-10-11-29-17/h6-7,14,17,23H,1-5,8-13,15H2
• InChIKey: HEJDAJVJNLMUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• IUPAC Traditional name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• Synonyms: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-(1,4-dioxan-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41826907
• LogD (pH = 7.4): 1.316538
• Log P: 2.0595813
• Molar Refractivity: 113.4987 cm^3
• Polarizability: 43.435028 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.1
• LOG S: -3.26
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5