2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 517000
• Molecular Formular: C22H34ClN3O3
• Molecular Mass: 423.97666
• Monoisotopic Mass: 423.22886964
• SMILES: N1(Cc2c(OC(C1)CC)cc(cc2)Cl)CC(=O)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)CN1CC(CC)Oc2c(C1)ccc(c2)Cl
• InChI: InChI=1S/C22H34ClN3O3/c1-3-20-15-26(14-18-4-5-19(23)12-21(18)29-20)16-22(27)24-13-17-6-8-25(9-7-17)10-11-28-2/h4-5,12,17,20H,3,6-11,13-16H2,1-2H3,(H,24,27)
• InChIKey: YWJGEMULOKHVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• Synonyms: 2-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2835401
• LogD (pH = 7.4): 0.88981813
• Log P: 2.4637365
• Molar Refractivity: 116.9586 cm^3
• Polarizability: 45.83529 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -2.8
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6