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

• ChemBase编号: 326939
• 分子式: C26H23F2N3O2S
• 平均质量: 479.5415264
• 单一同位素质量: 479.14790443
• SMILES: N1(C(=O)/C=C/c2c(ccc(c2)F)F)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cc(F)ccc1F)/C=C/c1cccs1
• InChI: InChI=1S/C26H23F2N3O2S/c1-17-23(15-30-25(32)8-6-21-3-2-12-34-21)22-10-11-31(16-19(22)14-29-17)26(33)9-4-18-13-20(27)5-7-24(18)28/h2-9,12-14H,10-11,15-16H2,1H3,(H,30,32)/b8-6+,9-4+
• InChIKey: IPECZFDZYCEYHK-KRDKKKDJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.139874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7860904
• LogD (pH = 7.4): 3.9542146
• Log P: 3.9568875
• 摩尔折射率: 130.6884 cm^3
• 极化性: 48.152992 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: 4.06
• LOG S: -8.01
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6