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

• ChemBase ID: 474189
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNC1CCCCCC1)c1cscc1
• Canonical SMILES: C1CCCC(CC1)NCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C22H24N2O2S/c1-2-4-6-18(5-3-1)23-12-17-9-16-10-20-21(26-14-25-20)11-19(16)24-22(17)15-7-8-27-13-15/h7-11,13,18,23H,1-6,12,14H2
• InChIKey: JITPMAVYXJBXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1377516
• LogD (pH = 7.4): 2.5879698
• Log P: 5.3698397
• Molar Refractivity: 106.4794 cm^3
• Polarizability: 44.57647 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.59
• LOG S: -4.85
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4