N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase ID: 849714
• Molecular Formular: C28H26N2O5S
• Molecular Mass: 502.58144
• Monoisotopic Mass: 502.15624294
• SMILES: c1(nc2c(cc1CN(C(=O)c1sc(cc1)C)C1CC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2cc3OCOc3cc2cc1CN(C(=O)c1ccc(s1)C)C1CC1)OC
• InChI: InChI=1S/C28H26N2O5S/c1-16-4-9-26(36-16)28(31)30(19-5-6-19)14-18-10-17-11-24-25(35-15-34-24)13-22(17)29-27(18)21-12-20(32-2)7-8-23(21)33-3/h4,7-13,19H,5-6,14-15H2,1-3H3
• InChIKey: QEYUXAFWORZHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-5-methylthiophene-2-carboxamide
• Synonyms: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.5169926
• LogD (pH = 7.4): 5.5186186
• Log P: 5.5186396
• Molar Refractivity: 136.0786 cm^3
• Polarizability: 54.874508 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.75
• LOG S: -4.32
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 5