2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase ID: 640854
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C23H30N4O3/c1-18-15-26(16-20-5-2-3-7-22(20)30-18)17-23(28)25-14-21(19-6-4-8-24-13-19)27-9-11-29-12-10-27/h2-8,13,18,21H,9-12,14-17H2,1H3,(H,25,28)
• InChIKey: NMSVSULXQVDDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• Synonyms: 2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.206515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0723485
• LogD (pH = 7.4): 1.1975178
• Log P: 1.26345
• Molar Refractivity: 115.5367 cm^3
• Polarizability: 45.287666 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -1.27
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 6