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

• ChemBase编号: 336404
• 分子式: C23H20F3N3O3
• 平均质量: 443.4184096
• 单一同位素质量: 443.14567618
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O3/c1-14-19(12-28-21(30)20-3-2-10-32-20)18-8-9-29(13-16(18)11-27-14)22(31)15-4-6-17(7-5-15)23(24,25)26/h2-7,10-11H,8-9,12-13H2,1H3,(H,28,30)
• InChIKey: OVEHBEDMNDLFRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.93731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.515389
• LogD (pH = 7.4): 2.6835093
• Log P: 2.6861823
• 摩尔折射率: 112.2389 cm^3
• 极化性: 40.691696 Å^3

Provided by Chembridge

• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.43