N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase ID: 570522
• Molecular Formular: C27H29N3O4S
• Molecular Mass: 491.60186
• Monoisotopic Mass: 491.18787742
• SMILES: c1(c2c(CN(Cc3cc4c(c(c3)OC)OCO4)CC2)cnc1C)CNC(=O)CSc1ccccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)cnc(c3CNC(=O)CSc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C27H29N3O4S/c1-18-23(13-29-26(31)16-35-21-6-4-3-5-7-21)22-8-9-30(15-20(22)12-28-18)14-19-10-24(32-2)27-25(11-19)33-17-34-27/h3-7,10-12H,8-9,13-17H2,1-2H3,(H,29,31)
• InChIKey: WXDUDDVOFROOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• Synonyms: N-({7-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976504
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.96579087
• LogD (pH = 7.4): 2.65308
• Log P: 2.9943373
• Molar Refractivity: 137.5102 cm^3
• Polarizability: 53.219086 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.53
• LOG S: -4.1
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7