N-(2H-1,3-benzodioxol-5-yl)-5-[1-(propan-2-yl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 457661
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: c1(sc(C(=O)Nc2cc3c(OCO3)cc2)cc1)C1N(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCC1c1ccc(s1)C(=O)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H22N2O3S/c1-12(2)21-9-3-4-14(21)17-7-8-18(25-17)19(22)20-13-5-6-15-16(10-13)24-11-23-15/h5-8,10,12,14H,3-4,9,11H2,1-2H3,(H,20,22)
• InChIKey: IWGNGFMSVOXHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-5-[1-(propan-2-yl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-5-(1-isopropylpyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-5-(1-isopropyl-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7686825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0464412
• LogD (pH = 7.4): 2.799241
• Log P: 3.9140291
• Molar Refractivity: 98.9537 cm^3
• Polarizability: 37.769646 Å^3
• Polar Surface Area: 50.8 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: 3.1
• LOG S: -4.46
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4