4-phenyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}azepane

• ChemBase ID: 482683
• Molecular Formular: C20H27N3S
• Molecular Mass: 341.51348
• Monoisotopic Mass: 341.19256888
• SMILES: c1(ncc(s1)CN1CCC(c2ccccc2)CCC1)N1CCCC1
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H27N3S/c1-2-7-17(8-3-1)18-9-6-11-22(14-10-18)16-19-15-21-20(24-19)23-12-4-5-13-23/h1-3,7-8,15,18H,4-6,9-14,16H2
• InChIKey: MOZVVQIKFOCBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}azepane
• IUPAC Traditional name: 4-phenyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}azepane
• Synonyms: 4-phenyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4059864
• LogD (pH = 7.4): 2.9871092
• Log P: 4.619724
• Molar Refractivity: 102.4227 cm^3
• Polarizability: 39.081978 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.06
• LOG S: -3.29
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4