[2-(dimethylamino)ethyl](methyl)(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine

• ChemBase ID: 432000
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: n1c(onc1C)c1cc(ncc1)OC(CN(CCN(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(c1)c1onc(n1)C)CN(CCN(C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-6-7-8-17(14-24(5)12-11-23(3)4)25-18-13-16(9-10-20-18)19-21-15(2)22-26-19/h6,9-10,13,17H,1,7-8,11-12,14H2,2-5H3
• InChIKey: BGKCJOBNXMIVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)ethyl](methyl)(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine
• IUPAC Traditional name: [2-(dimethylamino)ethyl](methyl)(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine
• Synonyms: N,N,N'-trimethyl-N'-(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.54364336
• LogD (pH = 7.4): 1.1395581
• Log P: 3.0413349
• Molar Refractivity: 115.247 cm^3
• Polarizability: 40.33416 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.22
• LOG S: -3.56
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 11