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

• ChemBase ID: 465080
• Molecular Formular: C22H25ClN2O2
• Molecular Mass: 384.8991
• Monoisotopic Mass: 384.16045573
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)c1cc(c(N2CCCC2)cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C22H25ClN2O2/c1-27-19-6-4-16-8-12-25(13-9-17(16)14-19)22(26)18-5-7-21(20(23)15-18)24-10-2-3-11-24/h4-7,14-15H,2-3,8-13H2,1H3
• InChIKey: HOBRYETVKKHEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.28447
• LogD (pH = 7.4): 4.284476
• Log P: 4.284476
• Molar Refractivity: 110.8446 cm^3
• Polarizability: 41.550552 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.4
• LOG S: -5.76
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3