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

• ChemBase编号: 350974
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: N1(C(=O)CSC)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H23N3O4S/c1-13-17(9-23-21(26)14-3-4-18-19(7-14)28-12-27-18)16-5-6-24(20(25)11-29-2)10-15(16)8-22-13/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,23,26)
• InChIKey: UDCBKNQSSGFZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(methylsulfanyl)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-(methylsulfanyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({3-methyl-7-[(methylthio)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: 14.524452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95990217
• LogD (pH = 7.4): 1.1280473
• Log P: 1.1307207
• 摩尔折射率: 111.4509 cm^3
• 极化性: 42.54197 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.15
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4