1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase ID: 573432
• Molecular Formular: C23H26ClN3O2
• Molecular Mass: 411.92444
• Monoisotopic Mass: 411.17135477
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(Cl)ccc2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)CC
• InChI: InChI=1S/C23H26ClN3O2/c1-3-26(4-2)19-10-11-27(15-19)23(28)17-8-9-20-21(14-17)29-22(25-20)13-16-6-5-7-18(24)12-16/h5-9,12,14,19H,3-4,10-11,13,15H2,1-2H3
• InChIKey: DWRRVIFLTXEXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-N,N-diethylpyrrolidin-3-amine
• Synonyms: 1-{[2-(3-chlorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-N,N-diethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5151126
• LogD (pH = 7.4): 1.9043818
• Log P: 3.8597693
• Molar Refractivity: 115.6452 cm^3
• Polarizability: 45.40413 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.31
• LOG S: -4.24
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3