N-(2,3-dihydro-1H-inden-1-yl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 762832
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: c12c(OC(CN(C1)CCC(=O)NC1c3c(CC1)cccc3)C)ccc(c2)C
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C23H28N2O2/c1-16-7-10-22-19(13-16)15-25(14-17(2)27-22)12-11-23(26)24-21-9-8-18-5-3-4-6-20(18)21/h3-7,10,13,17,21H,8-9,11-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: HEKVYKQLHIMKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-yl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-1-yl)-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-(2,3-dihydro-1H-inden-1-yl)-3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.537559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1506205
• LogD (pH = 7.4): 2.9185767
• Log P: 3.9158697
• Molar Refractivity: 108.2512 cm^3
• Polarizability: 42.05991 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.62
• LOG S: -5.58
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4