4-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 691191
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c1(nnn(c1)CCN)C(=O)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H20N6O3/c20-3-5-25-12-16(22-23-25)19(27)24-6-7-28-18-15(11-24)8-14(9-17(18)26)13-2-1-4-21-10-13/h1-2,4,8-10,12,26H,3,5-7,11,20H2
• InChIKey: OJZJQAZHRZKUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.316158
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6266546
• LogD (pH = 7.4): -1.6985713
• Log P: -0.20884627
• Molar Refractivity: 113.835 cm^3
• Polarizability: 39.955647 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.84
• LOG S: -1.71
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 4