N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 772416
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: C(c1c(C(=O)NCc2c3c(cnc2C)CNCC3)cccc1)(F)(F)F
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccccc1C(F)(F)F)CCNC2
• InChI: InChI=1S/C18H18F3N3O/c1-11-15(13-6-7-22-8-12(13)9-23-11)10-24-17(25)14-4-2-3-5-16(14)18(19,20)21/h2-5,9,22H,6-8,10H2,1H3,(H,24,25)
• InChIKey: LPMNSAFCGMQELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(trifluoromethyl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.442777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.867017
• LogD (pH = 7.4): 0.6652292
• Log P: 2.1618187
• 摩尔折射率: 89.6116 cm^3
• 极化性: 32.747272 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.21
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4