7-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 546172
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c26-19-13-22-17-6-5-15(12-18(17)23-19)20(27)25-9-3-8-24(10-11-25)14-16-4-1-2-7-21-16/h1-2,4-7,12,22H,3,8-11,13-14H2,(H,23,26)
• InChIKey: ZEZRRASDHKPARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91831326
• LogD (pH = 7.4): 0.11944454
• Log P: 0.17840765
• Molar Refractivity: 106.2765 cm^3
• Polarizability: 38.996128 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.4
• LOG S: -1.53
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 3