3-({1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 384382
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O3/c24-23(28)19-6-3-4-17(13-19)12-18-8-9-26(14-18)22(27)16-25-10-11-29-21-7-2-1-5-20(21)15-25/h1-7,13,18H,8-12,14-16H2,(H2,24,28)
• InChIKey: FIEJMPWPZGEWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-{[1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7886214
• LogD (pH = 7.4): 1.8421551
• Log P: 1.9036224
• Molar Refractivity: 112.5821 cm^3
• Polarizability: 43.11789 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.25
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5