N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide

• ChemBase ID: 670503
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)CCC=C)CC1OCCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1
• InChI: InChI=1S/C23H29N3O4/c1-4-5-8-22(27)26(14-18-7-6-9-28-18)13-17-10-16-11-20-21(30-15-29-20)12-19(16)24-23(17)25(2)3/h4,10-12,18H,1,5-9,13-15H2,2-3H3
• InChIKey: XDIWRBPAPQHYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide
• IUPAC Traditional name: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide
• Synonyms: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-pentenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7646892
• LogD (pH = 7.4): 3.3142917
• Log P: 3.3292007
• Molar Refractivity: 115.4299 cm^3
• Polarizability: 45.401062 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -3.67
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 7