3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 759865
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1noc2c1CCCC2)OC
• InChI: InChI=1S/C20H24N2O4/c1-24-14-7-8-17(25-2)16(11-14)13-9-10-22(12-13)20(23)19-15-5-3-4-6-18(15)26-21-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3
• InChIKey: OIKTUXLCFSBNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8272135
• LogD (pH = 7.4): 2.8272135
• Log P: 2.8272135
• Molar Refractivity: 98.5475 cm^3
• Polarizability: 36.93245 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -3.42
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4