3-(2H-1,3-benzodioxol-5-yl)-1-[2-(4-methylpentyl)morpholin-4-yl]propan-1-one

• ChemBase ID: 715225
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H29NO4/c1-15(2)4-3-5-17-13-21(10-11-23-17)20(22)9-7-16-6-8-18-19(12-16)25-14-24-18/h6,8,12,15,17H,3-5,7,9-11,13-14H2,1-2H3
• InChIKey: LGTOTKNGRBUIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(4-methylpentyl)morpholin-4-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(4-methylpentyl)morpholin-4-yl]propan-1-one
• Synonyms: 4-[3-(1,3-benzodioxol-5-yl)propanoyl]-2-(4-methylpentyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6605277
• LogD (pH = 7.4): 3.6605277
• Log P: 3.6605277
• Molar Refractivity: 95.718 cm^3
• Polarizability: 37.906437 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -3.45
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6