1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-1,4-diazepane

• ChemBase ID: 407427
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c1(CN2CCCNCC2)c(OCCN2CCOCC2)cccc1
• Canonical SMILES: O1CCN(CC1)CCOc1ccccc1CN1CCNCCC1
• InChI: InChI=1S/C18H29N3O2/c1-2-5-18(23-15-12-20-10-13-22-14-11-20)17(4-1)16-21-8-3-6-19-7-9-21/h1-2,4-5,19H,3,6-16H2
• InChIKey: IEZOBTNUPOCOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-1,4-diazepane
• IUPAC Traditional name: 1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-1,4-diazepane
• Synonyms: 1-[2-(2-morpholin-4-ylethoxy)benzyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.300148
• LogD (pH = 7.4): -1.5698222
• Log P: 1.0811467
• Molar Refractivity: 93.7783 cm^3
• Polarizability: 36.91953 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -1.34
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 6