7-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 731519
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2[nH]c1=O)Cc1snnc1C
• InChI: InChI=1S/C16H16N4O3S/c1-9-15(24-19-18-9)7-20(2)6-11-3-10-4-13-14(23-8-22-13)5-12(10)17-16(11)21/h3-5H,6-8H2,1-2H3,(H,17,21)
• InChIKey: PJHUCWPMLPTKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 7-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 7-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570101
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.30355793
• LogD (pH = 7.4): 1.5238773
• Log P: 1.620922
• Molar Refractivity: 92.1909 cm^3
• Polarizability: 34.011936 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.9
• LOG S: -4.19
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4