N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase ID: 391393
• Molecular Formular: C30H27ClN2O5
• Molecular Mass: 530.99878
• Monoisotopic Mass: 530.16084965
• SMILES: c1(nc2c(cc1CN(C(=O)C1OCCC1)Cc1cc3c(OCO3)cc1)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN(C(=O)C1CCCO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H27ClN2O5/c1-35-25-6-3-2-5-23(25)29-21(14-20-9-10-22(31)15-24(20)32-29)17-33(30(34)27-7-4-12-36-27)16-19-8-11-26-28(13-19)38-18-37-26/h2-3,5-6,8-11,13-15,27H,4,7,12,16-18H2,1H3
• InChIKey: PVUWUMGYQVWISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.864016
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.5698576
• LogD (pH = 7.4): 5.5699778
• Log P: 5.5699797
• Molar Refractivity: 142.9446 cm^3
• Polarizability: 58.389202 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: 4.73
• LOG S: -5.03
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 6