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

• ChemBase编号: 720529
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H18F3N3O/c1-11-16(15-5-6-22-8-13(15)9-23-11)10-24-17(25)12-3-2-4-14(7-12)18(19,20)21/h2-4,7,9,22H,5-6,8,10H2,1H3,(H,24,25)
• InChIKey: BBIBDPAFINCKOP-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]-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(trifluoromethyl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.511182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.86702436
• LogD (pH = 7.4): 0.66521823
• Log P: 2.1618187
• 摩尔折射率: 89.6116 cm^3
• 极化性: 32.746147 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: 2.16
• LOG S: -2.29
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4