2,3-dimethoxy-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 359375
• Molecular Formular: C31H37N3O5
• Molecular Mass: 531.64258
• Monoisotopic Mass: 531.2733213
• SMILES: c1(c(CN(C(=O)c2c(c(OC)ccc2)OC)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C31H37N3O5/c1-36-28-10-4-9-26(29(28)37-2)31(35)34(20-25-8-5-13-39-25)19-24-17-23-16-21-6-3-7-22(21)18-27(23)32-30(24)33-11-14-38-15-12-33/h4,9-10,16-18,25H,3,5-8,11-15,19-20H2,1-2H3
• InChIKey: XWCNJIUSMHMXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 2,3-dimethoxy-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.227092
• LogD (pH = 7.4): 4.735372
• Log P: 4.748299
• Molar Refractivity: 151.3426 cm^3
• Polarizability: 58.514763 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.08
• LOG S: -5.92
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 6