2-[(2-methoxyethyl)(methyl)amino]-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 507843
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)CN(CCOC)C
• Canonical SMILES: COCCN(CC(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C18H29N3O2/c1-16-7-4-5-8-17(16)20-9-6-10-21(12-11-20)18(22)15-19(2)13-14-23-3/h4-5,7-8H,6,9-15H2,1-3H3
• InChIKey: NWZCWHVUEODKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)(methyl)amino]-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(2-methoxyethyl)(methyl)amino]-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: (2-methoxyethyl)methyl{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26526573
• LogD (pH = 7.4): 1.3550204
• Log P: 1.5732077
• Molar Refractivity: 95.187 cm^3
• Polarizability: 36.18798 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.3
• LOG S: -2.64
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6