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

• ChemBase ID: 560007
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)C2CCCCC2)nc(sc1)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C22H28N4O3S/c1-16-24-20(15-30-16)22(28)25-11-19(29-14-17-7-5-6-10-23-17)12-26(21(27)13-25)18-8-3-2-4-9-18/h5-7,10,15,18-19H,2-4,8-9,11-14H2,1H3
• InChIKey: CHJZZUGVXKUFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.399996
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7780068
• LogD (pH = 7.4): 1.7860451
• Log P: 1.7861487
• Molar Refractivity: 113.5995 cm^3
• Polarizability: 43.994915 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -3.84
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5