N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 476826
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)CCn2c(=O)[nH]c3c2cccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H30N4O4/c1-35-25-13-7-3-9-21(25)26-19-31(18-20-8-2-6-12-24(20)36-26)17-15-29-27(33)14-16-32-23-11-5-4-10-22(23)30-28(32)34/h2-13,26H,14-19H2,1H3,(H,29,33)(H,30,34)
• InChIKey: RWNWWVPBBXFURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6124233
• LogD (pH = 7.4): 3.1301723
• Log P: 3.3626287
• Molar Refractivity: 138.4855 cm^3
• Polarizability: 52.87247 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.85
• LOG S: -5.4
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 7