4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane

• ChemBase ID: 493374
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: N1(CC(CC1)c1ccccc1)CCN1CCCOCC1
• Canonical SMILES: O1CCCN(CC1)CCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C17H26N2O/c1-2-5-16(6-3-1)17-7-9-19(15-17)11-10-18-8-4-13-20-14-12-18/h1-3,5-6,17H,4,7-15H2
• InChIKey: YVNZYMVMRVSLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane
• Synonyms: 4-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6877115
• LogD (pH = 7.4): -0.14901184
• Log P: 1.9548476
• Molar Refractivity: 84.0547 cm^3
• Polarizability: 32.81953 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -0.72
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4