N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase ID: 340130
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: n1(c(ncc1)CC)CCC(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)CCn2ccnc2CC)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H34N4O2/c1-3-5-9-20-18-26(17-19-8-6-7-10-21(19)29-20)15-12-25-23(28)11-14-27-16-13-24-22(27)4-2/h6-8,10,13,16,20H,3-5,9,11-12,14-15,17-18H2,1-2H3,(H,25,28)
• InChIKey: JQKWYRLDBPQLSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.758827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2993336
• LogD (pH = 7.4): 2.7300022
• Log P: 3.275938
• Molar Refractivity: 115.7507 cm^3
• Polarizability: 45.119843 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.34
• LOG S: -4.86
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7