(2E)-3-(2-fluorophenyl)-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)prop-2-enamide

• ChemBase编号: 757952
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: N1(C(=O)/C=C/C(C)C)Cc2c(c(CNC(=O)/C=C/c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1F)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C25H28FN3O2/c1-17(2)8-11-25(31)29-13-12-21-20(16-29)14-27-18(3)22(21)15-28-24(30)10-9-19-6-4-5-7-23(19)26/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,28,30)/b10-9+,11-8+
• InChIKey: JJTQTTZIBGVTMN-RUFFMTGISA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2-fluorophenyl)-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(2-fluorophenyl)-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)prop-2-enamide
• 别名: (2E)-3-(2-fluorophenyl)-N-({3-methyl-7-[(2E)-4-methyl-2-pentenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.694845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2455904
• LogD (pH = 7.4): 3.413715
• Log P: 3.4163878
• 摩尔折射率: 122.6367 cm^3
• 极化性: 45.649113 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: 3.36
• LOG S: -7.4
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5