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

• ChemBase编号: 586708
• 分子式: C24H22F3N3O2S
• 平均质量: 473.5105896
• 单一同位素质量: 473.13848262
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)Cc2c(c(CNC(=O)c3c(ccs3)C)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1sccc1C)CCN(C2)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O2S/c1-14-8-10-33-21(14)22(31)29-12-19-15(2)28-11-16-13-30(9-7-17(16)19)23(32)18-5-3-4-6-20(18)24(25,26)27/h3-6,8,10-11H,7,9,12-13H2,1-2H3,(H,29,31)
• InChIKey: BTSPHSQYFFSJED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.881444
• LogD (pH = 7.4): 4.0495653
• Log P: 4.0522385
• 摩尔折射率: 121.7791 cm^3
• 极化性: 44.211903 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.73
• LOG S: -7.26
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4