2-chloro-N-[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)ethyl]benzamide

• ChemBase ID: 582956
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: c1(C(=O)NCCNC(=O)C2Cc3c(OCC2)cccc3)c(Cl)cccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O3/c21-17-7-3-2-6-16(17)20(25)23-11-10-22-19(24)15-9-12-26-18-8-4-1-5-14(18)13-15/h1-8,15H,9-13H2,(H,22,24)(H,23,25)
• InChIKey: MZGZXAXRKGJMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)ethyl]benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.86416
• LogD (pH = 7.4): 2.86416
• Log P: 2.8641603
• Molar Refractivity: 100.8605 cm^3
• Polarizability: 38.699432 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -4.01
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5