N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase ID: 443479
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1c(onc1CNC1Cc2c(ccc(c2)OC)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O4/c1-25-17-6-3-13-2-5-16(8-15(13)9-17)22-11-20-23-21(28-24-20)14-4-7-18-19(10-14)27-12-26-18/h3-4,6-7,9-10,16,22H,2,5,8,11-12H2,1H3
• InChIKey: JAMXAFJCPUALJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC Traditional name: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
• Synonyms: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6887224
• LogD (pH = 7.4): 3.381203
• Log P: 3.843379
• Molar Refractivity: 113.7129 cm^3
• Polarizability: 40.145725 Å^3
• Polar Surface Area: 78.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.08
• LOG S: -3.59
• Polar Surface Area: 78.64 Å^2
• Rotatable Bonds: 5