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

• ChemBase ID: 483440
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: N1(C(=O)c2ncsc2)CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1ncsc1)C
• InChI: InChI=1S/C19H24N4O3S/c1-14(2)7-22-8-16(26-11-15-4-3-5-20-6-15)9-23(10-18(22)24)19(25)17-12-27-13-21-17/h3-6,12-14,16H,7-11H2,1-2H3
• InChIKey: BNXZYIIPTPLFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.431305
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9664967
• LogD (pH = 7.4): 1.0258193
• Log P: 1.0266447
• Molar Refractivity: 102.411 cm^3
• Polarizability: 39.2914 Å^3
• Polar Surface Area: 75.63 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: 2.17
• LOG S: -1.85
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5