4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 330702
• Molecular Formular: C21H28N4O3S2
• Molecular Mass: 448.60202
• Monoisotopic Mass: 448.16028278
• SMILES: N1(C(=O)CN(C(=O)CSc2nc(cs2)C)CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)CSc1scc(n1)C)C
• InChI: InChI=1S/C21H28N4O3S2/c1-15(2)8-24-9-18(28-12-17-6-4-5-7-22-17)10-25(11-19(24)26)20(27)14-30-21-23-16(3)13-29-21/h4-7,13,15,18H,8-12,14H2,1-3H3
• InChIKey: YOJXJEGWNAXWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-4-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.578218
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6669911
• LogD (pH = 7.4): 1.675066
• Log P: 1.6751701
• Molar Refractivity: 118.0605 cm^3
• Polarizability: 46.155197 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.1
• LOG S: -3.24
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7