1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 487121
• Molecular Formular: C23H24N4O3S
• Molecular Mass: 436.52666
• Monoisotopic Mass: 436.15691165
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1ccncc1)CCc1ccccc1
• Canonical SMILES: O=C(c1scnc1)N1CC(OCc2ccncc2)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C23H24N4O3S/c28-22-15-27(23(29)21-12-25-17-31-21)14-20(30-16-19-6-9-24-10-7-19)13-26(22)11-8-18-4-2-1-3-5-18/h1-7,9-10,12,17,20H,8,11,13-16H2
• InChIKey: WZHVWCBMEORRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• Synonyms: 1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-4-(1,3-thiazol-5-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.431564
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4376329
• LogD (pH = 7.4): 1.5405339
• Log P: 1.5420649
• Molar Refractivity: 118.1905 cm^3
• Polarizability: 45.17147 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -2.95
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7