2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 592606
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-16-13-18(7-8-22-16)23-9-4-10-24(12-11-23)21(25)14-17-5-6-19(26-2)15-20(17)27-3/h5-8,13,15H,4,9-12,14H2,1-3H3
• InChIKey: QWDJCYZXQXZWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-[(2,4-dimethoxyphenyl)acetyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20002179
• LogD (pH = 7.4): 0.39496905
• Log P: 1.6479584
• Molar Refractivity: 105.7562 cm^3
• Polarizability: 40.328754 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -3.84
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5