7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 372393
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CC(COC)CCC2)nonc1C
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1nonc1C
• InChI: InChI=1S/C21H28N4O4/c1-15-20(23-29-22-15)21(26)25-8-9-28-19-6-5-16(10-18(19)13-25)11-24-7-3-4-17(12-24)14-27-2/h5-6,10,17H,3-4,7-9,11-14H2,1-2H3
• InChIKey: DBEGOVFFTQWFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.9758675
• LogD (pH = 7.4): -0.34279916
• Log P: 1.1773213
• Molar Refractivity: 110.3641 cm^3
• Polarizability: 41.375458 Å^3
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.2
• LOG S: -1.94
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 4