N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase ID: 819758
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1c(n(nc1C)CCCNC1Cc2c(ccc(c2)OC)CC1)C
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H26N4O/c1-13-20-14(2)22(21-13)10-4-9-19-17-7-5-15-6-8-18(23-3)12-16(15)11-17/h6,8,12,17,19H,4-5,7,9-11H2,1-3H3
• InChIKey: OLMBDRFPXSTCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97896284
• LogD (pH = 7.4): -0.4133413
• Log P: 2.3760197
• Molar Refractivity: 104.202 cm^3
• Polarizability: 35.341057 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -2.73
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6