N-(4-carbamoyl-3-chlorophenyl)-4-phenylazepane-1-carboxamide

• ChemBase ID: 440101
• Molecular Formular: C20H22ClN3O2
• Molecular Mass: 371.86058
• Monoisotopic Mass: 371.14005464
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)Nc1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C20H22ClN3O2/c21-18-13-16(8-9-17(18)19(22)25)23-20(26)24-11-4-7-15(10-12-24)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H2,22,25)(H,23,26)
• InChIKey: WYOUDRCAVWGLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamoyl-3-chlorophenyl)-4-phenylazepane-1-carboxamide
• IUPAC Traditional name: N-(4-carbamoyl-3-chlorophenyl)-4-phenylazepane-1-carboxamide
• Synonyms: N-[4-(aminocarbonyl)-3-chlorophenyl]-4-phenylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.496933
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4952054
• LogD (pH = 7.4): 3.4952042
• Log P: 3.4952056
• Molar Refractivity: 104.6609 cm^3
• Polarizability: 39.1395 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.55
• LOG S: -4.94
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3