N-(2-chloro-3-methoxyphenyl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 569949
• Molecular Formular: C18H24ClN3O4
• Molecular Mass: 381.85386
• Monoisotopic Mass: 381.14553394
• SMILES: C(=O)(N1CCN(C(=O)C2OCCC2)CCC1)Nc1c(c(OC)ccc1)Cl
• Canonical SMILES: COc1cccc(c1Cl)NC(=O)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C18H24ClN3O4/c1-25-14-6-2-5-13(16(14)19)20-18(24)22-9-4-8-21(10-11-22)17(23)15-7-3-12-26-15/h2,5-6,15H,3-4,7-12H2,1H3,(H,20,24)
• InChIKey: WWUPYFXRRYBINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-3-methoxyphenyl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-3-methoxyphenyl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(2-chloro-3-methoxyphenyl)-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.889102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3487419
• LogD (pH = 7.4): 1.3487287
• Log P: 1.348742
• Molar Refractivity: 99.5855 cm^3
• Polarizability: 37.868286 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.96
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3