N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 652183
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c(OCO3)cc2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O4/c24-20-16(10-14-3-1-2-4-17(14)22-20)21(25)23(15-6-7-15)11-13-5-8-18-19(9-13)27-12-26-18/h5,8-10,15H,1-4,6-7,11-12H2,(H,22,24)
• InChIKey: RQOHBWWOYNIOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.006583
• LogD (pH = 7.4): 2.0064795
• Log P: 2.006585
• Molar Refractivity: 100.7498 cm^3
• Polarizability: 38.336514 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.63
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 4