1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 654419
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)COCC2OCCCC2)CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)COCC1CCCCO1
• InChI: InChI=1S/C20H30N2O3/c1-17-7-2-3-9-19(17)21-10-6-11-22(13-12-21)20(23)16-24-15-18-8-4-5-14-25-18/h2-3,7,9,18H,4-6,8,10-16H2,1H3
• InChIKey: OGTBNTISDOKFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• Synonyms: 1-(2-methylphenyl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.807001
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2908173
• LogD (pH = 7.4): 2.4158688
• Log P: 2.4177208
• Molar Refractivity: 100.0236 cm^3
• Polarizability: 38.3096 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -3.79
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5