6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-propanoyl-1,4-diazepan-2-one

• ChemBase ID: 338542
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: N1(CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CC(OCc2cccc(c2)OC)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-3-23(27)26-16-22(30-18-20-10-7-11-21(14-20)29-2)15-25(24(28)17-26)13-12-19-8-5-4-6-9-19/h4-11,14,22H,3,12-13,15-18H2,1-2H3
• InChIKey: KLFGDJUKJKIXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-propanoyl-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-propanoyl-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-propionyl-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.445444
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6571953
• LogD (pH = 7.4): 2.6571953
• Log P: 2.6571953
• Molar Refractivity: 115.7745 cm^3
• Polarizability: 45.07236 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.48
• LOG S: -2.99
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6