1-[3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]piperidine-3-carboxamide

• ChemBase ID: 621871
• Molecular Formular: C19H26ClN3O3
• Molecular Mass: 379.88104
• Monoisotopic Mass: 379.16626939
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)ccc(c3)Cl)CC(C(=O)N)CCC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCCC(C2)C(=O)N)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C19H26ClN3O3/c1-13-10-22(11-15-9-16(20)4-5-17(15)26-13)8-6-18(24)23-7-2-3-14(12-23)19(21)25/h4-5,9,13-14H,2-3,6-8,10-12H2,1H3,(H2,21,25)
• InChIKey: WUXHCOAWLRHULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperidine-3-carboxamide
• Synonyms: 1-[3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.188332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59998333
• LogD (pH = 7.4): 1.0340446
• Log P: 1.3835472
• Molar Refractivity: 100.7682 cm^3
• Polarizability: 39.318768 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.58
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4