2-(4,5-dimethyl-1H-imidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase ID: 646255
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1(c(c(nc1)C)C)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1cnc(c1C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c1-13-14(2)21(12-20-13)11-18(22)19-10-15-7-8-23-17-6-4-3-5-16(17)9-15/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
• InChIKey: IOVQZLUGYLLYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethyl-1H-imidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• Synonyms: 2-(4,5-dimethyl-1H-imidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.326813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5446109
• LogD (pH = 7.4): 1.3472884
• Log P: 1.4955717
• Molar Refractivity: 89.626 cm^3
• Polarizability: 34.309517 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -3.74
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4