1-benzyl-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 326039
• Molecular Formular: C25H28N4O3S
• Molecular Mass: 464.57982
• Monoisotopic Mass: 464.18821178
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1cccnc1)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C25H28N4O3S/c1-18(2)24-27-22(17-33-24)25(31)29-14-21(32-16-20-9-6-10-26-11-20)13-28(23(30)15-29)12-19-7-4-3-5-8-19/h3-11,17-18,21H,12-16H2,1-2H3
• InChIKey: OGXHTHZSLXNUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-(2-isopropyl-1,3-thiazole-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.386522
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8132522
• LogD (pH = 7.4): 2.872576
• Log P: 2.8734014
• Molar Refractivity: 126.9215 cm^3
• Polarizability: 48.758324 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: 3.64
• LOG S: -4.24
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6