N-(3-methoxypropyl)-4-methyl-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide

• ChemBase ID: 841443
• Molecular Formular: C27H26N2O4S
• Molecular Mass: 474.57134
• Monoisotopic Mass: 474.16132832
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)C)CCCOC)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: COCCCN(C(=O)c1ccc(cc1)C)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C27H26N2O4S/c1-18-6-8-19(9-7-18)27(30)29(10-4-11-31-2)16-21-13-20-14-23-24(33-17-32-23)15-22(20)28-26(21)25-5-3-12-34-25/h3,5-9,12-15H,4,10-11,16-17H2,1-2H3
• InChIKey: HFFUFBLVLXPWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-4-methyl-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• IUPAC Traditional name: N-(3-methoxypropyl)-4-methyl-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• Synonyms: N-(3-methoxypropyl)-4-methyl-N-{[6-(2-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1122756
• LogD (pH = 7.4): 5.113217
• Log P: 5.113229
• Molar Refractivity: 131.8348 cm^3
• Polarizability: 53.108376 Å^3
• Polar Surface Area: 60.89 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: 5.45
• LOG S: -5.82
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 7