N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 758863
• Molecular Formular: C28H26N2O4S
• Molecular Mass: 486.58204
• Monoisotopic Mass: 486.16132832
• SMILES: n1c(c(CN(C(=O)c2cc3c(OCO3)cc2)CC2OCCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1)c1cccs1
• InChI: InChI=1S/C28H26N2O4S/c1-18-6-7-19-13-21(27(29-23(19)12-18)26-5-3-11-35-26)15-30(16-22-4-2-10-32-22)28(31)20-8-9-24-25(14-20)34-17-33-24/h3,5-9,11-14,22H,2,4,10,15-17H2,1H3
• InChIKey: AKUKCEJTKLRQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.517845
• LogD (pH = 7.4): 5.5188212
• Log P: 5.5188336
• Molar Refractivity: 134.1806 cm^3
• Polarizability: 54.220604 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.4
• LOG S: -5.99
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6