N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine

• ChemBase ID: 320484
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c12c(non1)ccc(c2)CN(C1CC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(C1CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H21N3O2/c1-2-23-19-6-4-3-5-15(19)13-22(16-8-9-16)12-14-7-10-17-18(11-14)21-24-20-17/h3-7,10-11,16H,2,8-9,12-13H2,1H3
• InChIKey: HBWNVKNIKGGQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)cyclopropyl(2-ethoxybenzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4076985
• LogD (pH = 7.4): 3.1309178
• Log P: 3.6538396
• Molar Refractivity: 93.7131 cm^3
• Polarizability: 36.93428 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.16
• LOG S: -4.11
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7