N-[2-({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)ethyl]acetamide

• ChemBase ID: 531005
• Molecular Formular: C16H26N2O3
• Molecular Mass: 294.38924
• Monoisotopic Mass: 294.1943427
• SMILES: c1(c(cc(cc1)CNCCNC(=O)C)OC)OC(CC)C
• Canonical SMILES: CCC(Oc1ccc(cc1OC)CNCCNC(=O)C)C
• InChI: InChI=1S/C16H26N2O3/c1-5-12(2)21-15-7-6-14(10-16(15)20-4)11-17-8-9-18-13(3)19/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,18,19)
• InChIKey: UUIIIMAAXAMKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)ethyl]acetamide
• IUPAC Traditional name: N-[2-({[3-methoxy-4-(sec-butoxy)phenyl]methyl}amino)ethyl]acetamide
• Synonyms: N-{2-[(4-sec-butoxy-3-methoxybenzyl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.372233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3969818
• LogD (pH = 7.4): 0.19722486
• Log P: 1.5340203
• Molar Refractivity: 83.3174 cm^3
• Polarizability: 32.827053 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -2.98
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 9