{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine

• ChemBase ID: 619545
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCOC)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H23ClN2O4/c1-11(2)21(5-6-22-4)9-15-12(3)25-18(20-15)13-7-16-17(8-14(13)19)24-10-23-16/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: DIVITEBBGZLLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC Traditional name: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• Synonyms: N-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8580562
• LogD (pH = 7.4): 2.5842507
• Log P: 3.116023
• Molar Refractivity: 105.8218 cm^3
• Polarizability: 37.830994 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.04
• LOG S: -1.33
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 5