methyl 3-[2-oxo-4-(oxolane-2-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

• ChemBase ID: 518043
• Molecular Formular: C20H27N3O6
• Molecular Mass: 405.44488
• Monoisotopic Mass: 405.1899856
• SMILES: N1(C(=O)C2OCCC2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)C1CCCO1
• InChI: InChI=1S/C20H27N3O6/c1-27-19(25)6-9-22-11-16(29-14-15-4-7-21-8-5-15)12-23(13-18(22)24)20(26)17-3-2-10-28-17/h4-5,7-8,16-17H,2-3,6,9-14H2,1H3
• InChIKey: GKBRFOWPMGNYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-oxo-4-(oxolane-2-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• IUPAC Traditional name: methyl 3-[2-oxo-4-(oxolane-2-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• Synonyms: methyl 3-[2-oxo-6-(4-pyridinylmethoxy)-4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepan-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.295061
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9163813
• LogD (pH = 7.4): -0.8134847
• Log P: -0.8119537
• Molar Refractivity: 102.4527 cm^3
• Polarizability: 40.26853 Å^3
• Polar Surface Area: 98.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.98
• LOG S: 0.36
• Polar Surface Area: 98.27 Å^2
• Rotatable Bonds: 7