1-[(2-butoxy-3-methoxyphenyl)methyl]-2,4-dimethyl-1,4-diazepane

• ChemBase ID: 824346
• Molecular Formular: C19H32N2O2
• Molecular Mass: 320.46958
• Monoisotopic Mass: 320.24637827
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCC)C(CN(CCC1)C)C
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1CCCN(CC1C)C
• InChI: InChI=1S/C19H32N2O2/c1-5-6-13-23-19-17(9-7-10-18(19)22-4)15-21-12-8-11-20(3)14-16(21)2/h7,9-10,16H,5-6,8,11-15H2,1-4H3
• InChIKey: UKSNOEPBNLXSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butoxy-3-methoxyphenyl)methyl]-2,4-dimethyl-1,4-diazepane
• IUPAC Traditional name: 1-[(2-butoxy-3-methoxyphenyl)methyl]-2,4-dimethyl-1,4-diazepane
• Synonyms: 1-(2-butoxy-3-methoxybenzyl)-2,4-dimethyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16074128
• LogD (pH = 7.4): 1.322941
• Log P: 3.2468534
• Molar Refractivity: 96.735 cm^3
• Polarizability: 37.958332 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -3.51
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7