3-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 564621
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: C1(=O)NC(CC(=O)N2CCN(C(=O)c3cocc3)CCC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccoc1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c24-18(12-17-15-4-1-2-5-16(15)19(25)21-17)22-7-3-8-23(10-9-22)20(26)14-6-11-27-13-14/h1-2,4-6,11,13,17H,3,7-10,12H2,(H,21,25)
• InChIKey: NWQVZGFLHBXODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[4-(3-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34235555
• LogD (pH = 7.4): 0.34235567
• Log P: 0.34235573
• Molar Refractivity: 99.0281 cm^3
• Polarizability: 36.99436 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -3.22
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3