(2S)-2-acetamido-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-methylpentanamide

• ChemBase ID: 319220
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: c12c(OC(CN(C1)CCNC(=O)[C@@H](NC(=O)C)CC(C)C)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)[C@@H](NC(=O)C)CC(C)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H35N3O4/c1-6-18-14-25(13-17-12-19(28-5)7-8-21(17)29-18)10-9-23-22(27)20(11-15(2)3)24-16(4)26/h7-8,12,15,18,20H,6,9-11,13-14H2,1-5H3,(H,23,27)(H,24,26)/t18?,20-/m0/s1
• InChIKey: CTJAMIRYRRMHNG-IJHRGXPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-acetamido-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylpentanamide
• Synonyms: N~2~-acetyl-N~1~-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.662491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5488204
• LogD (pH = 7.4): 1.945926
• Log P: 2.1063266
• Molar Refractivity: 112.8655 cm^3
• Polarizability: 44.36155 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.6
• LOG S: -3.17
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6