7-chloro-4-[2-(pyrrolidin-3-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 763950
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)Cl)c1c(C2CNCC2)cccc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C20H21ClN2O2/c21-16-5-6-19-15(11-16)13-23(9-10-25-19)20(24)18-4-2-1-3-17(18)14-7-8-22-12-14/h1-6,11,14,22H,7-10,12-13H2
• InChIKey: BTJWTJZWCKQWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[2-(pyrrolidin-3-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-[2-(pyrrolidin-3-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[2-(3-pyrrolidinyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22565618
• LogD (pH = 7.4): 0.13912122
• Log P: 3.0090098
• Molar Refractivity: 99.5844 cm^3
• Polarizability: 38.165646 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.56
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2