N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 619534
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1n(c(cc1CNC(=O)CN1Cc2c(OC(C1)CC)ccc(c2)OC)C)C
• Canonical SMILES: CCC1CN(CC(=O)NCc2nn(c(c2)C)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H28N4O3/c1-5-17-12-24(11-15-9-18(26-4)6-7-19(15)27-17)13-20(25)21-10-16-8-14(2)23(3)22-16/h6-9,17H,5,10-13H2,1-4H3,(H,21,25)
• InChIKey: CQQHITXUQVCJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8652708
• LogD (pH = 7.4): 1.6645248
• Log P: 1.6949557
• Molar Refractivity: 115.4479 cm^3
• Polarizability: 40.186504 Å^3
• Polar Surface Area: 68.62 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: 2.56
• LOG S: -3.37
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4