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

• ChemBase编号: 831874
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Cc1ccccc1C(F)(F)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H20F3N3O/c1-12-16(15-6-7-23-9-14(15)10-24-12)11-25-18(26)8-13-4-2-3-5-17(13)19(20,21)22/h2-5,10,23H,6-9,11H2,1H3,(H,25,26)
• InChIKey: WNEYEKPAYVYNBH-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-[2-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.809489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.88686585
• LogD (pH = 7.4): 0.6453717
• Log P: 2.1419842
• 摩尔折射率: 93.663 cm^3
• 极化性: 34.772213 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.48
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5