4-(2H-1,3-benzodioxole-5-carbonyl)-2-(4-methylpentyl)morpholine

• ChemBase ID: 540148
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H25NO4/c1-13(2)4-3-5-15-11-19(8-9-21-15)18(20)14-6-7-16-17(10-14)23-12-22-16/h6-7,10,13,15H,3-5,8-9,11-12H2,1-2H3
• InChIKey: QVCJLVIKOWLUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxole-5-carbonyl)-2-(4-methylpentyl)morpholine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxole-5-carbonyl)-2-(4-methylpentyl)morpholine
• Synonyms: 4-(1,3-benzodioxol-5-ylcarbonyl)-2-(4-methylpentyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2357936
• LogD (pH = 7.4): 3.2357938
• Log P: 3.2357938
• Molar Refractivity: 87.0656 cm^3
• Polarizability: 34.01648 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.61
• LOG S: -3.03
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4