N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-cyclopentyl-N-(propan-2-yl)butanediamide

• ChemBase ID: 384331
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)(Cc1cc2c(OCO2)cc1)C(C)C
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(C(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O4/c1-14(2)22(12-15-7-8-17-18(11-15)26-13-25-17)20(24)10-9-19(23)21-16-5-3-4-6-16/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: MJGULVKLOSDBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-cyclopentyl-N-(propan-2-yl)butanediamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-cyclopentyl-N-isopropylsuccinamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopentyl-N-isopropylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.452465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1344514
• LogD (pH = 7.4): 2.1344514
• Log P: 2.1344514
• Molar Refractivity: 97.8316 cm^3
• Polarizability: 38.4326 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.01
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7