N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 725251
• Molecular Formular: C30H29N3O4S
• Molecular Mass: 527.63396
• Monoisotopic Mass: 527.18787742
• SMILES: n1c(c(CN(C(=O)c2cc3c(OCO3)cc2)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)c1ccc2c(c1)OCO2)CCCN1CCCC1=O
• InChI: InChI=1S/C30H29N3O4S/c1-20-7-9-24-22(15-20)16-23(29(31-24)27-5-3-14-38-27)18-33(13-4-12-32-11-2-6-28(32)34)30(35)21-8-10-25-26(17-21)37-19-36-25/h3,5,7-10,14-17H,2,4,6,11-13,18-19H2,1H3
• InChIKey: PPYFULJZOSSSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.632174
• LogD (pH = 7.4): 4.632739
• Log P: 4.632746
• Molar Refractivity: 145.9769 cm^3
• Polarizability: 58.416252 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.86
• LOG S: -5.29
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8