(2E)-N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(pyridin-4-yl)prop-2-enamide

• ChemBase ID: 590544
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: O1c2c(CN(CC1CCCC)CCNC(=O)/C=C/c1ccncc1)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)/C=C/c2ccncc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-2-3-7-21-18-26(17-20-6-4-5-8-22(20)28-21)16-15-25-23(27)10-9-19-11-13-24-14-12-19/h4-6,8-14,21H,2-3,7,15-18H2,1H3,(H,25,27)/b10-9+
• InChIKey: ZZDGROPNZPYPOZ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(pyridin-4-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyridin-4-yl)prop-2-enamide
• Synonyms: (2E)-N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(4-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.604933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4126525
• LogD (pH = 7.4): 3.1956995
• Log P: 3.5773034
• Molar Refractivity: 112.8926 cm^3
• Polarizability: 43.64367 Å^3
• Polar Surface Area: 54.46 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: 4.51
• LOG S: -4.59
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6