N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide

• ChemBase ID: 334568
• Molecular Formular: C27H24ClFN4O2
• Molecular Mass: 490.9564632
• Monoisotopic Mass: 490.15718193
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C27H24ClFN4O2/c1-15-21-11-18(28)7-8-24(21)32-25(15)27(35)33-10-9-19-17(14-33)12-30-16(2)22(19)13-31-26(34)20-5-3-4-6-23(20)29/h3-8,11-12,32H,9-10,13-14H2,1-2H3,(H,31,34)
• InChIKey: ZWDSECMPYHFYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• IUPAC Traditional name: N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• Synonyms: N-({7-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.969986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8562248
• LogD (pH = 7.4): 4.0243444
• Log P: 4.027018
• Molar Refractivity: 134.9007 cm^3
• Polarizability: 51.176044 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.33
• LOG S: -8.13
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4