N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 315872
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1c(c(OC)ccc1)OC)CC1OCCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C27H33N3O4/c1-18-9-6-10-19-15-20(26(29(2)3)28-24(18)19)16-30(17-21-11-8-14-34-21)27(31)22-12-7-13-23(32-4)25(22)33-5/h6-7,9-10,12-13,15,21H,8,11,14,16-17H2,1-5H3
• InChIKey: HHTKNEPRSXMIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2,3-dimethoxy-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1326246
• LogD (pH = 7.4): 4.4659815
• Log P: 4.472535
• Molar Refractivity: 134.4281 cm^3
• Polarizability: 51.997677 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: 4.91
• LOG S: -4.55
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 5