5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 494202
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-19-7-6-17(14-21-19)20(25)23-9-3-8-22(10-11-23)18-12-15-4-1-2-5-16(15)13-18/h1-2,4-7,14,18H,3,8-13H2,(H,21,24)
• InChIKey: XQASYFBSBOQNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.592495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.89854
• LogD (pH = 7.4): -0.18745163
• Log P: 1.0048262
• Molar Refractivity: 98.923 cm^3
• Polarizability: 37.227383 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -2.57
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2