4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 356769
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCCC2)CCC1)Cc1nonc1C
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C
• InChI: InChI=1S/C24H29N5O4/c1-16-19(26-33-25-16)15-29-23(31)18-9-6-10-20(21(18)24(29)32)28-13-7-8-17(14-28)22(30)27-11-4-2-3-5-12-27/h6,9-10,17H,2-5,7-8,11-15H2,1H3
• InChIKey: HYKGHIKVEHFNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]isoindole-1,3-dione
• Synonyms: 4-[3-(1-azepanylcarbonyl)-1-piperidinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7156266
• LogD (pH = 7.4): 1.7156653
• Log P: 1.7156658
• Molar Refractivity: 124.2791 cm^3
• Polarizability: 45.512077 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.49
• LOG S: -3.56
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4