5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-cyclopentylpiperidin-2-one

• ChemBase ID: 458158
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: N1(CC(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)CCC1=O)C1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H25ClN2O3/c21-16-6-7-18-15(11-16)12-22(9-10-26-18)20(25)14-5-8-19(24)23(13-14)17-3-1-2-4-17/h6-7,11,14,17H,1-5,8-10,12-13H2
• InChIKey: FAILLEGUWHYYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-cyclopentylpiperidin-2-one
• IUPAC Traditional name: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-cyclopentylpiperidin-2-one
• Synonyms: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-1-cyclopentyl-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.46172
• LogD (pH = 7.4): 2.4617205
• Log P: 2.4617205
• Molar Refractivity: 99.7819 cm^3
• Polarizability: 38.90514 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -3.6
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2