2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 417920
• Molecular Formular: C27H26N4O4S2
• Molecular Mass: 534.64974
• Monoisotopic Mass: 534.13954733
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1sccc1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCN(C(=O)c1csc(n1)C)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C27H26N4O4S2/c1-17-28-21(15-37-17)27(33)31(9-4-8-30-7-2-6-25(30)32)14-19-11-18-12-22-23(35-16-34-22)13-20(18)29-26(19)24-5-3-10-36-24/h3,5,10-13,15H,2,4,6-9,14,16H2,1H3
• InChIKey: DJTSPRFPFBCAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-{[6-(2-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2860763
• LogD (pH = 7.4): 3.2870204
• Log P: 3.2870326
• Molar Refractivity: 140.2128 cm^3
• Polarizability: 56.207474 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.91
• LOG S: -3.85
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8