3-ethoxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 355337
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)CCOCC)CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCOCCC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H26N2O2/c1-3-21-14-9-17(20)19-11-6-10-18(12-13-19)16-8-5-4-7-15(16)2/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: ITFBPHGKAYSCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-ethoxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-(3-ethoxypropanoyl)-4-(2-methylphenyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0214517
• LogD (pH = 7.4): 2.1465313
• Log P: 2.1483839
• Molar Refractivity: 86.6159 cm^3
• Polarizability: 32.81906 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.38
• LOG S: -3.35
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5