3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 381309
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCc1occc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2ccco2)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H28N2O3/c1-2-3-8-19-16-23(15-17-7-4-5-10-20(17)26-19)12-11-21(24)22-14-18-9-6-13-25-18/h4-7,9-10,13,19H,2-3,8,11-12,14-16H2,1H3,(H,22,24)
• InChIKey: RHKXWBHIXSKJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(furan-2-ylmethyl)propanamide
• Synonyms: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.798376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5001398
• LogD (pH = 7.4): 2.2597165
• Log P: 3.3301303
• Molar Refractivity: 101.7461 cm^3
• Polarizability: 39.718636 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -4.31
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6