({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl})amine

• ChemBase ID: 631833
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: c1(c(snn1)CNCc1c(OCCCCN2CCOCC2)cccc1)C(C)C
• Canonical SMILES: CC(c1nnsc1CNCc1ccccc1OCCCCN1CCOCC1)C
• InChI: InChI=1S/C21H32N4O2S/c1-17(2)21-20(28-24-23-21)16-22-15-18-7-3-4-8-19(18)27-12-6-5-9-25-10-13-26-14-11-25/h3-4,7-8,17,22H,5-6,9-16H2,1-2H3
• InChIKey: VQIQUKMVNGCXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl})amine
• IUPAC Traditional name: [(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)amine
• Synonyms: 1-(4-isopropyl-1,2,3-thiadiazol-5-yl)-N-[2-(4-morpholin-4-ylbutoxy)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15362997
• LogD (pH = 7.4): 2.978551
• Log P: 3.5719323
• Molar Refractivity: 114.8604 cm^3
• Polarizability: 44.395912 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -3.0
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 11