N-(2,3-dihydro-1H-inden-1-yl)-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 781818
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: c12c(CN(CCC(=O)NC3c4c(CC3)cccc4)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C23H28N2O3/c1-16-14-25(15-18-7-9-19(27-2)13-22(18)28-16)12-11-23(26)24-21-10-8-17-5-3-4-6-20(17)21/h3-7,9,13,16,21H,8,10-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: XWUBOYJHLGSOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-yl)-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-1-yl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-(2,3-dihydro-1H-inden-1-yl)-3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86666304
• LogD (pH = 7.4): 2.618053
• Log P: 3.244777
• Molar Refractivity: 109.6732 cm^3
• Polarizability: 42.801357 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -4.85
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4