N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 681901
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: N1(C(=O)CSc2ccccc2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)CSc1ccccc1
• InChI: InChI=1S/C26H25N3O4S/c1-17-22(13-28-26(31)18-7-8-23-24(11-18)33-16-32-23)21-9-10-29(14-19(21)12-27-17)25(30)15-34-20-5-3-2-4-6-20/h2-8,11-12H,9-10,13-16H2,1H3,(H,28,31)
• InChIKey: RXJYUGMYBOBULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({3-methyl-7-[(phenylthio)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.524429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3377857
• LogD (pH = 7.4): 2.505931
• Log P: 2.5086043
• 摩尔折射率: 131.3761 cm^3
• 极化性: 50.251446 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.39
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6