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

• ChemBase编号: 340877
• 分子式: C24H23F2N3O2S
• 平均质量: 455.5201264
• 单一同位素质量: 455.14790443
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H23F2N3O2S/c1-15-20(12-28-23(30)9-17-5-7-32-14-17)19-4-6-29(13-18(19)11-27-15)24(31)10-16-2-3-21(25)22(26)8-16/h2-3,5,7-8,11,14H,4,6,9-10,12-13H2,1H3,(H,28,30)
• InChIKey: HRMSTUKSXFIPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.984438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6034265
• LogD (pH = 7.4): 2.77159
• Log P: 2.7742636
• 摩尔折射率: 119.5157 cm^3
• 极化性: 44.83399 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: 3.76
• LOG S: -6.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6