2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase ID: 627179
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CN1Cc2c(OC(C1)C)ccc(c2)C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CN1CC(C)Oc2c(C1)cc(C)cc2)C
• InChI: InChI=1S/C24H30N4O3/c1-16-5-8-22-18(11-16)14-28(13-17(2)31-22)15-24(29)27(3)10-9-23-25-20-7-6-19(30-4)12-21(20)26-23/h5-8,11-12,17H,9-10,13-15H2,1-4H3,(H,25,26)
• InChIKey: BPNGKMRYZLEJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• Synonyms: 2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9542799
• LogD (pH = 7.4): 2.6516008
• Log P: 2.7970748
• Molar Refractivity: 120.2678 cm^3
• Polarizability: 47.77404 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -4.14
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5