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

• ChemBase编号: 379546
• 分子式: C25H23F2N3O2S
• 平均质量: 467.5308264
• 单一同位素质量: 467.14790443
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H23F2N3O2S/c1-16-21(14-29-24(31)7-5-19-3-2-10-33-19)20-8-9-30(15-18(20)13-28-16)25(32)12-17-4-6-22(26)23(27)11-17/h2-7,10-11,13H,8-9,12,14-15H2,1H3,(H,29,31)/b7-5+
• InChIKey: NAGGMYHDJWAPMP-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2609754
• LogD (pH = 7.4): 3.429122
• Log P: 3.4317954
• 摩尔折射率: 124.9941 cm^3
• 极化性: 46.49149 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
• Acid pKa: 15.085878

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -7.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6