N-({7-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-methylthiophene-2-carboxamide

• ChemBase ID: 595627
• Molecular Formular: C27H31N3O4S
• Molecular Mass: 493.61774
• Monoisotopic Mass: 493.20352749
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)Cc2c(c(CNC(=O)c3sc(cc3)C)c(nc2)C)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCc3c(C2)cnc(c3CNC(=O)c2ccc(s2)C)C)ccc1OC
• InChI: InChI=1S/C27H31N3O4S/c1-17-5-9-25(35-17)27(32)29-15-22-18(2)28-14-20-16-30(12-11-21(20)22)26(31)10-7-19-6-8-23(33-3)24(13-19)34-4/h5-6,8-9,13-14H,7,10-12,15-16H2,1-4H3,(H,29,32)
• InChIKey: IBWQWHDRLXZDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-({7-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-methylthiophene-2-carboxamide
• Synonyms: N-({7-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.245402
• LogD (pH = 7.4): 3.4135475
• Log P: 3.4162207
• Molar Refractivity: 137.3993 cm^3
• Polarizability: 52.059307 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -6.47
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6