6-(benzyloxy)-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 414264
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)C1=C(C)OCCO1)C
• InChI: InChI=1S/C22H30N2O5/c1-16(2)11-23-12-19(29-15-18-7-5-4-6-8-18)13-24(14-20(23)25)22(26)21-17(3)27-9-10-28-21/h4-8,16,19H,9-15H2,1-3H3
• InChIKey: YXHNGVKGTXMGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-isobutyl-4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.430618
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1191914
• LogD (pH = 7.4): 1.1191916
• Log P: 1.1191916
• Molar Refractivity: 111.0063 cm^3
• Polarizability: 42.606804 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.6
• LOG S: -2.27
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5