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

• ChemBase ID: 369570
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: c12c(OC(CN(C1)CCC(=O)NC1CCOC1)C)ccc(c2)C
• Canonical SMILES: O=C(NC1COCC1)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C18H26N2O3/c1-13-3-4-17-15(9-13)11-20(10-14(2)23-17)7-5-18(21)19-16-6-8-22-12-16/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,19,21)
• InChIKey: AYBGZBJDZWXZHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2080716
• LogD (pH = 7.4): 0.56073
• Log P: 1.5483986
• Molar Refractivity: 89.6679 cm^3
• Polarizability: 34.992264 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.18
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4