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

• ChemBase编号: 351794
• 分子式: C24H22F3N3O2S
• 平均质量: 473.5105896
• 单一同位素质量: 473.13848262
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O2S/c1-15-21(13-29-22(31)11-19-6-3-9-33-19)20-7-8-30(14-17(20)12-28-15)23(32)16-4-2-5-18(10-16)24(25,26)27/h2-6,9-10,12H,7-8,11,13-14H2,1H3,(H,29,31)
• InChIKey: JANLSWSYMODSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-({3-methyl-7-[3-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• 别名: N-({3-methyl-7-[3-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.856474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3481688
• LogD (pH = 7.4): 3.516309
• Log P: 3.5189824
• 摩尔折射率: 120.7893 cm^3
• 极化性: 44.475815 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.9
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5