N-[4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-4-oxobutyl]acetamide

• ChemBase ID: 605496
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)CCCNC(=O)C)CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)CCCNC(=O)C
• InChI: InChI=1S/C17H24N2O3/c1-13(20)18-9-3-4-17(21)19-10-7-14-5-6-16(22-2)12-15(14)8-11-19/h5-6,12H,3-4,7-11H2,1-2H3,(H,18,20)
• InChIKey: FRORNWCLCZLRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-4-oxobutyl]acetamide
• IUPAC Traditional name: N-[4-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-oxobutyl]acetamide
• Synonyms: N-[4-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-oxobutyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.727057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7328059
• LogD (pH = 7.4): 0.7328061
• Log P: 0.7328061
• Molar Refractivity: 85.6576 cm^3
• Polarizability: 32.95026 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.52
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5