3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

• ChemBase ID: 355613
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC(CO)(C)C)C)ccc(c2)C
• Canonical SMILES: OCC(CNC(=O)CCN1CC(C)Oc2c(C1)cc(C)cc2)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-14-5-6-17-16(9-14)11-21(10-15(2)24-17)8-7-18(23)20-12-19(3,4)13-22/h5-6,9,15,22H,7-8,10-13H2,1-4H3,(H,20,23)
• InChIKey: WMMIUPDOLZVAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8246635
• LogD (pH = 7.4): 0.93744004
• Log P: 1.9887052
• Molar Refractivity: 95.9748 cm^3
• Polarizability: 37.48777 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -3.41
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6