3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[1-(pyridin-2-yl)propan-2-yl]propanamide

• ChemBase ID: 695472
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NC(Cc2ccccn2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H33N3O2/c1-3-4-11-22-18-27(17-20-9-5-6-12-23(20)29-22)15-13-24(28)26-19(2)16-21-10-7-8-14-25-21/h5-10,12,14,19,22H,3-4,11,13,15-18H2,1-2H3,(H,26,28)
• InChIKey: ILDGQHAYDOUUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[1-(pyridin-2-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(pyridin-2-yl)propan-2-yl]propanamide
• Synonyms: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-methyl-2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.478281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9018198
• LogD (pH = 7.4): 2.7020767
• Log P: 3.787271
• Molar Refractivity: 115.7943 cm^3
• Polarizability: 45.652542 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -5.09
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7