N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 724073
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H26N4O2/c1-15-19(18-6-7-22-10-17(18)11-23-15)12-24-21(26)14-25-8-9-27-20-5-3-2-4-16(20)13-25/h2-5,11,22H,6-10,12-14H2,1H3,(H,24,26)
• InChIKey: MDNDQTKXDJQUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1207876
• LogD (pH = 7.4): -0.8088285
• Log P: 0.71657133
• Molar Refractivity: 105.5032 cm^3
• Polarizability: 40.752457 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -1.39
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4