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

• ChemBase编号: 462118
• 分子式: C23H20F3N3O2S
• 平均质量: 459.4840096
• 单一同位素质量: 459.12283256
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)Cc2c(c(CNC(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C2)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O2S/c1-14-19(12-28-21(30)20-6-3-9-32-20)18-7-8-29(13-16(18)11-27-14)22(31)15-4-2-5-17(10-15)23(24,25)26/h2-6,9-11H,7-8,12-13H2,1H3,(H,28,30)
• InChIKey: XCONPMJWIGIGSH-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)thiophene-2-carboxamide
• IUPAC传统名: N-({3-methyl-7-[3-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide
• 别名: N-({3-methyl-7-[3-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.066339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3680224
• LogD (pH = 7.4): 3.536144
• Log P: 3.538817
• 摩尔折射率: 116.7379 cm^3
• 极化性: 42.468388 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: 3.57
• LOG S: -7.18
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4